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PUBCHEM-ZINC05770466

 MMsINC code: MMs03381535
Type: Ionized
Formula: C12H9O3S3-
SMILES:   S1CCSC1=C(C(=O)\C=C\c1sccc1)C(=O)[O-]
InChI:   InChI=1/C12H10O3S3/c13-9(4-3-8-2-1-5-16-8)10(11(14)15)12-17-6-7-18-12/h1-5H,6-7H2,(H,14,15)/p-1/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.399 g/mol  logS: -5.02809  SlogP: 1.7719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593663  Sterimol/B1: 3.00818  Sterimol/B2: 3.29965  Sterimol/B3: 4.69235
  Sterimol/B4: 4.82522  Sterimol/L: 15.8623 
 
 Surface and Volume Properties
  Accessible surface: 489.137  Positive charged surface: 198.779  Negative charged surface: 290.358  Volume: 249.625
  Hydrophobic surface: 309.988  Hydrophilic surface: 179.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03381534
PUBCHEM-ZINC05770466