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ASINEX-ZINC00869252

 MMsINC code: MMs00200919
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1cccc1C(NC(=O)C1CCCCC1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C21H22N2O2S/c24-20-16(11-10-14-8-4-12-22-18(14)20)19(17-9-5-13-26-17)23-21(25)15-6-2-1-3-7-15/h4-5,8-13,15,19,24H,1-3,6-7H2,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.18669  SlogP: 4.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955003  Sterimol/B1: 2.40918  Sterimol/B2: 4.04905  Sterimol/B3: 4.17968
  Sterimol/B4: 9.30247  Sterimol/L: 16.3449 
 
 Surface and Volume Properties
  Accessible surface: 619.979  Positive charged surface: 394.972  Negative charged surface: 219.973  Volume: 349.625
  Hydrophobic surface: 542.527  Hydrophilic surface: 77.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.