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NANOSIN-ZINC01500980

 MMsINC code: MMs02194315
Type: Neutral
Formula: C9H6OS3
SMILES:   s1c(ccc1Sc1sccc1)C=O
InChI:   InChI=1/C9H6OS3/c10-6-7-3-4-9(12-7)13-8-2-1-5-11-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -4.31919  SlogP: 3.7733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06722  Sterimol/B1: 2.80157  Sterimol/B2: 4.17366  Sterimol/B3: 4.39829
  Sterimol/B4: 4.8521  Sterimol/L: 11.6334 
 
 Surface and Volume Properties
  Accessible surface: 393.99  Positive charged surface: 163.07  Negative charged surface: 230.92  Volume: 189.875
  Hydrophobic surface: 328.812  Hydrophilic surface: 65.178
 
 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.