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ENAMINE-ZINC06603229

MMsINC code: MMs01684342

Type: Neutral
Formula: C21H20N2O2S
SMILES:   s1cccc1CNC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O2S/c24-20(22-15-18-12-7-13-26-18)14-19(16-8-3-1-4-9-16)23-21(25)17-10-5-2-6-11-17/h1-13,19H,14-15H2,(H,22,24)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -4.92797  SlogP: 4.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980826  Sterimol/B1: 2.39277  Sterimol/B2: 3.29615  Sterimol/B3: 4.47611
  Sterimol/B4: 11.2238  Sterimol/L: 16.618 
 
 Surface and Volume Properties
  Accessible surface: 661.13  Positive charged surface: 350.073  Negative charged surface: 311.057  Volume: 354.375
  Hydrophobic surface: 590.757  Hydrophilic surface: 70.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.