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CHEMDIV-ZINC06875301

 MMsINC code: MMs01050721
Type: Ionized
Formula: C19H28N3O4S+
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCC[NH+]1CCCC1)C
InChI:   InChI=1/C19H27N3O4S/c1-27(25,26)13-8-17(18(23)20-9-12-21-10-4-5-11-21)22-14-15-6-2-3-7-16(15)19(22)24/h2-3,6-7,17H,4-5,8-14H2,1H3,(H,20,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -2.45881  SlogP: -0.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858165  Sterimol/B1: 2.43705  Sterimol/B2: 3.679  Sterimol/B3: 4.26429
  Sterimol/B4: 10.5457  Sterimol/L: 16.9724 
 
 Surface and Volume Properties
  Accessible surface: 682.327  Positive charged surface: 454.905  Negative charged surface: 227.422  Volume: 374.5
  Hydrophobic surface: 531.184  Hydrophilic surface: 151.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01050720
CHEMDIV-ZINC06875301