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ASINEX-ZINC01324399

 MMsINC code: MMs00234637
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H22N2O2S/c24-19(15-7-3-1-4-8-15)14-23-17-11-12-26-20(17)13-18(23)21(25)22-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.06078  SlogP: 4.9146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803386  Sterimol/B1: 2.39557  Sterimol/B2: 3.57943  Sterimol/B3: 3.96204
  Sterimol/B4: 11.3861  Sterimol/L: 14.9392 
 
 Surface and Volume Properties
  Accessible surface: 638.8  Positive charged surface: 365.044  Negative charged surface: 273.756  Volume: 354.25
  Hydrophobic surface: 588.139  Hydrophilic surface: 50.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.