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PUBCHEM-ZINC05412064

 MMsINC code: MMs03260670
Type: Neutral
Formula: C12H17N3S2
SMILES:   S(Cc1ccccc1)CC\C(=N\N=C(/S)\N)\C
InChI:   InChI=1/C12H17N3S2/c1-10(14-15-12(13)16)7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H3,13,15,16)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.421 g/mol  logS: -4.19539  SlogP: 3.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336288  Sterimol/B1: 2.03626  Sterimol/B2: 3.08816  Sterimol/B3: 3.3107
  Sterimol/B4: 7.67494  Sterimol/L: 17.012 
 
 Surface and Volume Properties
  Accessible surface: 546.214  Positive charged surface: 328.016  Negative charged surface: 218.198  Volume: 262.625
  Hydrophobic surface: 365.209  Hydrophilic surface: 181.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.