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ASINEX-ZINC00386138

 MMsINC code: MMs00128054
Type: Neutral
Formula: C11H17N3OS
SMILES:   S(CCC(=O)N(C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H17N3OS/c1-8-7-9(2)13-11(12-8)16-6-5-10(15)14(3)4/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.343 g/mol  logS: -2.48616  SlogP: 1.66384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174201  Sterimol/B1: 1.969  Sterimol/B2: 2.51235  Sterimol/B3: 2.51313
  Sterimol/B4: 6.79057  Sterimol/L: 15.6023 
 
 Surface and Volume Properties
  Accessible surface: 499.362  Positive charged surface: 363.472  Negative charged surface: 135.89  Volume: 239.5
  Hydrophobic surface: 405.134  Hydrophilic surface: 94.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.