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CHEMDIV-ZINC03062401

 MMsINC code: MMs00909294
Type: Ionized
Formula: C25H25ClN3O4S+
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCC[NH+
](C)C
InChI:   InChI=1/C25H24ClN3O4S/c1-28(2)13-12-27-24(30)18-10-11-23-21(15-18)29(16-17-6-5-7-19(26)14-17)25(31)20-8-3-4-9-22(20)34(23,32)33/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.011 g/mol  logS: -6.08975  SlogP: 2.4739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100042  Sterimol/B1: 2.65865  Sterimol/B2: 5.31691  Sterimol/B3: 6.34462
  Sterimol/B4: 7.86518  Sterimol/L: 18.0862 
 
 Surface and Volume Properties
  Accessible surface: 751.214  Positive charged surface: 446.985  Negative charged surface: 304.229  Volume: 451.375
  Hydrophobic surface: 579.024  Hydrophilic surface: 172.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00909293
CHEMDIV-ZINC03062401