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PUBCHEM-ZINC05899430

 MMsINC code: MMs03435240
Type: Ionized
Formula: C16H12ClN2O3S2-
SMILES:   Clc1ccc(SCC(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C16H13ClN2O3S2/c17-10-5-7-11(8-6-10)24-9-14(20)19-16(23)18-13-4-2-1-3-12(13)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,23)/p-1

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Potential Energy
Epot(MMFF94)=41.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -6.83034  SlogP: 2.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854688  Sterimol/B1: 2.78631  Sterimol/B2: 3.28533  Sterimol/B3: 4.44567
  Sterimol/B4: 6.45491  Sterimol/L: 18.9395 
 
 Surface and Volume Properties
  Accessible surface: 611.115  Positive charged surface: 242.22  Negative charged surface: 368.894  Volume: 321.25
  Hydrophobic surface: 397.429  Hydrophilic surface: 213.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03435239
PUBCHEM-ZINC05899430