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COMGENEX-ZINC00326729

 MMsINC code: MMs01123422
Type: Neutral
Formula: C12H17N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CC
InChI:   InChI=1/C12H17N3O2S/c1-2-11(17)15(7-9-3-4-9)8-10(16)14-12-13-5-6-18-12/h5-6,9H,2-4,7-8H2,1H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -1.96276  SlogP: 1.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919351  Sterimol/B1: 2.08638  Sterimol/B2: 3.52097  Sterimol/B3: 3.53212
  Sterimol/B4: 8.37848  Sterimol/L: 14.7338 
 
 Surface and Volume Properties
  Accessible surface: 508.999  Positive charged surface: 335.105  Negative charged surface: 173.894  Volume: 254
  Hydrophobic surface: 348.956  Hydrophilic surface: 160.043
 
 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.