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COMGENEX-ZINC00326728

 MMsINC code: MMs01123421
Type: Neutral
Formula: C15H16FN3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)Cc1ccc(F)cc1)CC
InChI:   InChI=1/C15H16FN3O2S/c1-2-19(10-13(20)18-15-17-7-8-22-15)14(21)9-11-3-5-12(16)6-4-11/h3-8H,2,9-10H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -3.57648  SlogP: 2.31187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807689  Sterimol/B1: 2.24952  Sterimol/B2: 2.89132  Sterimol/B3: 3.81406
  Sterimol/B4: 8.84894  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 560.588  Positive charged surface: 329.718  Negative charged surface: 230.87  Volume: 287.875
  Hydrophobic surface: 444.414  Hydrophilic surface: 116.174
 
 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.