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ANALYTICONDISCOVERY-ZINC05396610

 MMsINC code: MMs00035859
Type: Ionized
Formula: C25H26N3O5S-
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC3(CCCC3)CC(=O)[O-])C2
=O)cc1
InChI:   InChI=1/C25H27N3O5S/c29-21(13-25(14-22(30)31)7-1-2-8-25)27-9-10-28-19(15-27)23(32)26-18-6-5-16(12-17(18)24(28)33)20-4-3-11-34-20/h3-6,11-12,19H,1-2,7-10,13-15H2,(H,26,32)(H,30,31)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.565 g/mol  logS: -6.22104  SlogP: 2.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518508  Sterimol/B1: 3.87017  Sterimol/B2: 4.40867  Sterimol/B3: 4.53609
  Sterimol/B4: 5.76892  Sterimol/L: 21.0987 
 
 Surface and Volume Properties
  Accessible surface: 730.775  Positive charged surface: 428.451  Negative charged surface: 302.324  Volume: 435.625
  Hydrophobic surface: 547.244  Hydrophilic surface: 183.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035858
ANALYTICONDISCOVERY-ZINC05396610