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PUBCHEM-ZINC05649234

 MMsINC code: MMs03335350
Type: Ionized
Formula: C11H6ClO2S2-
SMILES:   Clc1sc(C(=O)[O-])c(c1)\C=C\c1ccsc1
InChI:   InChI=1/C11H7ClO2S2/c12-9-5-8(10(16-9)11(13)14)2-1-7-3-4-15-6-7/h1-6H,(H,13,14)/p-1/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.752 g/mol  logS: -4.36798  SlogP: 2.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005229  Sterimol/B1: 2.4272  Sterimol/B2: 2.56926  Sterimol/B3: 4.15937
  Sterimol/B4: 5.55408  Sterimol/L: 13.4096 
 
 Surface and Volume Properties
  Accessible surface: 448.5  Positive charged surface: 104.825  Negative charged surface: 343.675  Volume: 219.5
  Hydrophobic surface: 366.265  Hydrophilic surface: 82.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03335349
PUBCHEM-ZINC05649234