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COMGENEX-ZINC06676247

 MMsINC code: MMs01178626
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1ccnc1CN(C(=O)c1ccccc1C(OC)=O)C
InChI:   InChI=1/C14H14N2O3S/c1-16(9-12-15-7-8-20-12)13(17)10-5-3-4-6-11(10)14(18)19-2/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -2.2761  SlogP: 2.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958635  Sterimol/B1: 2.39229  Sterimol/B2: 2.49232  Sterimol/B3: 4.48203
  Sterimol/B4: 8.89491  Sterimol/L: 13.4618 
 
 Surface and Volume Properties
  Accessible surface: 496.792  Positive charged surface: 340.867  Negative charged surface: 155.925  Volume: 266.125
  Hydrophobic surface: 438.995  Hydrophilic surface: 57.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.