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PUBCHEM-ZINC05649234

 MMsINC code: MMs03335349
Type: Neutral
Formula: C11H7ClO2S2
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)/b2-1+

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Potential Energy
Epot(MMFF94)=33.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.76 g/mol  logS: -4.10753  SlogP: 4.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20943e-06  Sterimol/B1: 2.17992  Sterimol/B2: 2.19325  Sterimol/B3: 5.19086
  Sterimol/B4: 5.24279  Sterimol/L: 13.3007 
 
 Surface and Volume Properties
  Accessible surface: 447.241  Positive charged surface: 123.067  Negative charged surface: 324.174  Volume: 221.75
  Hydrophobic surface: 359.815  Hydrophilic surface: 87.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03335350
PUBCHEM-ZINC05649234