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CHEMBLOCK-ZINC00091354

 MMsINC code: MMs00496283
Type: Neutral
Formula: C11H16N2S3
SMILES:   s1cc(nc1C)CSC(=S)N1CCCCC1
InChI:   InChI=1/C11H16N2S3/c1-9-12-10(7-15-9)8-16-11(14)13-5-3-2-4-6-13/h7H,2-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.461 g/mol  logS: -3.71375  SlogP: 3.72192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677223  Sterimol/B1: 2.52156  Sterimol/B2: 2.79477  Sterimol/B3: 4.25238
  Sterimol/B4: 6.16254  Sterimol/L: 14.7021 
 
 Surface and Volume Properties
  Accessible surface: 495.112  Positive charged surface: 296.49  Negative charged surface: 198.621  Volume: 251.5
  Hydrophobic surface: 400.71  Hydrophilic surface: 94.402
 
 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.