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COMGENEX-ZINC00326680

 MMsINC code: MMs01123414
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1)CC
InChI:   InChI=1/C14H15N3O2S/c1-2-17(13(19)11-6-4-3-5-7-11)10-12(18)16-14-15-8-9-20-14/h3-9H,2,10H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.22003  SlogP: 2.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933416  Sterimol/B1: 2.53513  Sterimol/B2: 2.82286  Sterimol/B3: 3.84362
  Sterimol/B4: 9.69728  Sterimol/L: 13.444 
 
 Surface and Volume Properties
  Accessible surface: 504.008  Positive charged surface: 296.852  Negative charged surface: 207.156  Volume: 265.625
  Hydrophobic surface: 393.198  Hydrophilic surface: 110.81
 
 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.