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CHEMBRIDGE-ZINC01053762

 MMsINC code: MMs00653779
Type: Ionized
Formula: C16H8Cl2NO3S-
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(ccc1)C(=O)[O-])cc(Cl)cc2
InChI:   InChI=1/C16H9Cl2NO3S/c17-9-4-5-11-12(7-9)23-14(13(11)18)15(20)19-10-3-1-2-8(6-10)16(21)22/h1-7H,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.216 g/mol  logS: -6.70665  SlogP: 3.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.56845e-06  Sterimol/B1: 2.17084  Sterimol/B2: 2.19916  Sterimol/B3: 2.4866
  Sterimol/B4: 7.06127  Sterimol/L: 17.9709 
 
 Surface and Volume Properties
  Accessible surface: 552.591  Positive charged surface: 178.969  Negative charged surface: 368.778  Volume: 293.25
  Hydrophobic surface: 430.519  Hydrophilic surface: 122.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00653778
CHEMBRIDGE-ZINC01053762