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COMGENEX-ZINC00256522

 MMsINC code: MMs01121346
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C)CC(C)C)-c1ccccc1
InChI:   InChI=1/C17H21N3O2S/c1-12(2)9-20(13(3)21)10-16(22)19-17-18-15(11-23-17)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.25821  SlogP: 3.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570296  Sterimol/B1: 3.41931  Sterimol/B2: 4.39524  Sterimol/B3: 4.53097
  Sterimol/B4: 5.12717  Sterimol/L: 18.5961 
 
 Surface and Volume Properties
  Accessible surface: 601.499  Positive charged surface: 358.686  Negative charged surface: 242.813  Volume: 318
  Hydrophobic surface: 478.233  Hydrophilic surface: 123.266
 
 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.