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CHEMBRIDGE-ZINC00608498

 MMsINC code: MMs00632943
Type: Neutral
Formula: C10H12N2S2
SMILES:   s1cc(nc1CCc1scc(n1)C)C
InChI:   InChI=1/C10H12N2S2/c1-7-5-13-9(11-7)3-4-10-12-8(2)6-14-10/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.352 g/mol  logS: -1.27896  SlogP: 3.00158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303687  Sterimol/B1: 2.33974  Sterimol/B2: 2.63211  Sterimol/B3: 2.81181
  Sterimol/B4: 5.6122  Sterimol/L: 14.4469 
 
 Surface and Volume Properties
  Accessible surface: 452.558  Positive charged surface: 253.612  Negative charged surface: 198.945  Volume: 208.375
  Hydrophobic surface: 433.996  Hydrophilic surface: 18.562
 
 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.