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IBS-ZINC01770173

 MMsINC code: MMs01773659
Type: Neutral
Formula: C7H9NOS2
SMILES:   s1c(SC)c(cc1C)\C=N\O
InChI:   InChI=1/C7H9NOS2/c1-5-3-6(4-8-9)7(10-2)11-5/h3-4,9H,1-2H3/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: -2.50601  SlogP: 2.58652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258589  Sterimol/B1: 2.37527  Sterimol/B2: 2.51203  Sterimol/B3: 4.41148
  Sterimol/B4: 5.00938  Sterimol/L: 11.1226 
 
 Surface and Volume Properties
  Accessible surface: 371.879  Positive charged surface: 208.279  Negative charged surface: 163.6  Volume: 168.875
  Hydrophobic surface: 252.126  Hydrophilic surface: 119.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.