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ENAMINE-ZINC03279496

 MMsINC code: MMs01347146
Type: Neutral
Formula: C13H15N3OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C13H15N3OS/c1-8-9(2)15-13(16-10(8)3)18-7-12(17)11-5-4-6-14-11/h4-6,14H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.39352  SlogP: 2.70496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118645  Sterimol/B1: 2.5125  Sterimol/B2: 2.51821  Sterimol/B3: 3.29349
  Sterimol/B4: 5.38414  Sterimol/L: 15.7387 
 
 Surface and Volume Properties
  Accessible surface: 504.656  Positive charged surface: 283.96  Negative charged surface: 220.696  Volume: 251.5
  Hydrophobic surface: 358.066  Hydrophilic surface: 146.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.