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ENAMINE-ZINC06049394

 MMsINC code: MMs01651151
Type: Neutral
Formula: C10H13N3S2
SMILES:   S1CC(=NN=C1NC(C)C)c1sccc1
InChI:   InChI=1/C10H13N3S2/c1-7(2)11-10-13-12-8(6-15-10)9-4-3-5-14-9/h3-5,7H,6H2,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.367 g/mol  logS: -3.82159  SlogP: 2.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354398  Sterimol/B1: 2.20949  Sterimol/B2: 3.87039  Sterimol/B3: 3.96063
  Sterimol/B4: 4.09724  Sterimol/L: 14.896 
 
 Surface and Volume Properties
  Accessible surface: 456.66  Positive charged surface: 244.275  Negative charged surface: 212.385  Volume: 223.625
  Hydrophobic surface: 320.781  Hydrophilic surface: 135.879
 
 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.