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ENAMINE-ZINC06657641

 MMsINC code: MMs01694815
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1cc(cc1)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3OS/c25-20(13-16-10-11-26-14-16)22-19(12-15-6-2-1-3-7-15)21-23-17-8-4-5-9-18(17)24-21/h1-11,14,19H,12-13H2,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -5.09502  SlogP: 4.36254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092937  Sterimol/B1: 2.61583  Sterimol/B2: 3.83873  Sterimol/B3: 4.05499
  Sterimol/B4: 7.63196  Sterimol/L: 17.1579 
 
 Surface and Volume Properties
  Accessible surface: 603.078  Positive charged surface: 337.09  Negative charged surface: 265.988  Volume: 346
  Hydrophobic surface: 539.12  Hydrophilic surface: 63.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.