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MAYBRIDGE-ZINC00079625

 MMsINC code: MMs02128693
Type: Neutral
Formula: C9H10O2S2
SMILES:   S(C(SC)=CC(=O)c1occc1)C
InChI:   InChI=1/C9H10O2S2/c1-12-9(13-2)6-7(10)8-4-3-5-11-8/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -4.05245  SlogP: 3.0297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576919  Sterimol/B1: 2.43354  Sterimol/B2: 2.72669  Sterimol/B3: 3.44168
  Sterimol/B4: 6.38597  Sterimol/L: 12.6738 
 
 Surface and Volume Properties
  Accessible surface: 421.17  Positive charged surface: 201.49  Negative charged surface: 219.68  Volume: 196.375
  Hydrophobic surface: 329.576  Hydrophilic surface: 91.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.