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PUBCHEM-ZINC06223794

 MMsINC code: MMs03618844
Type: Neutral
Formula: C9H8N2OS3
SMILES:   s1c(nnc1SCC(=O)c1sccc1)C
InChI:   InChI=1/C9H8N2OS3/c1-6-10-11-9(15-6)14-5-7(12)8-3-2-4-13-8/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.374 g/mol  logS: -4.2427  SlogP: 2.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00808107  Sterimol/B1: 2.37586  Sterimol/B2: 2.51198  Sterimol/B3: 3.47049
  Sterimol/B4: 4.58356  Sterimol/L: 15.7638 
 
 Surface and Volume Properties
  Accessible surface: 450.753  Positive charged surface: 179.424  Negative charged surface: 271.329  Volume: 213.25
  Hydrophobic surface: 334.865  Hydrophilic surface: 115.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.