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CHEMBRIDGE-ZINC00467277

 MMsINC code: MMs00625289
Type: Neutral
Formula: C13H14N2OS2
SMILES:   s1c2c(nc1SCC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C13H14N2OS2/c16-12(15-7-3-4-8-15)9-17-13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6H,3-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -4.31209  SlogP: 3.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01439  Sterimol/B1: 2.72017  Sterimol/B2: 2.95063  Sterimol/B3: 4.15288
  Sterimol/B4: 4.19947  Sterimol/L: 16.8814 
 
 Surface and Volume Properties
  Accessible surface: 505.451  Positive charged surface: 299.77  Negative charged surface: 205.681  Volume: 253.25
  Hydrophobic surface: 398.881  Hydrophilic surface: 106.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.