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ASINEX-ZINC00617386

 MMsINC code: MMs00141373
Type: Neutral
Formula: C13H19N3O2S
SMILES:   S(CCC(=O)N1CCOCC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C13H19N3O2S/c1-10-9-11(2)15-13(14-10)19-8-3-12(17)16-4-6-18-7-5-16/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.77764  SlogP: 1.43444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250608  Sterimol/B1: 1.969  Sterimol/B2: 3.00518  Sterimol/B3: 3.01639
  Sterimol/B4: 6.82738  Sterimol/L: 16.5632 
 
 Surface and Volume Properties
  Accessible surface: 538.679  Positive charged surface: 389.806  Negative charged surface: 148.873  Volume: 273.125
  Hydrophobic surface: 433.355  Hydrophilic surface: 105.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.