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COMGENEX-ZINC04875788

 MMsINC code: MMs01165259
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CCC
InChI:   InChI=1/C13H19N3O2S/c1-2-3-12(18)16(8-10-4-5-10)9-11(17)15-13-14-6-7-19-13/h6-7,10H,2-5,8-9H2,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.47798  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864966  Sterimol/B1: 2.45022  Sterimol/B2: 3.13582  Sterimol/B3: 3.98613
  Sterimol/B4: 8.69749  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 540.099  Positive charged surface: 363.781  Negative charged surface: 176.318  Volume: 274
  Hydrophobic surface: 379.163  Hydrophilic surface: 160.936
 
 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.