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COMGENEX-ZINC04881036

 MMsINC code: MMs01165874
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)CC
InChI:   InChI=1/C13H21N3O2S/c1-5-16(11(18)8-13(2,3)4)9-10(17)15-12-14-6-7-19-12/h6-7H,5,8-9H2,1-4H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -3.20692  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989927  Sterimol/B1: 2.20034  Sterimol/B2: 2.9695  Sterimol/B3: 3.96379
  Sterimol/B4: 8.06671  Sterimol/L: 15.4156 
 
 Surface and Volume Properties
  Accessible surface: 529.448  Positive charged surface: 358.03  Negative charged surface: 171.418  Volume: 274.875
  Hydrophobic surface: 372.433  Hydrophilic surface: 157.015
 
 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.