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ASINEX-ZINC04240266

 MMsINC code: MMs00321142
Type: Neutral
Formula: C19H27ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C19H27ClN2O3S/c1-14-5-2-3-7-18(14)21-19(23)15-6-4-12-22(13-15)26(24,25)17-10-8-16(20)9-11-17/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,21,23)/t14-,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.955 g/mol  logS: -4.18707  SlogP: 3.4356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126358  Sterimol/B1: 3.55682  Sterimol/B2: 4.07636  Sterimol/B3: 4.19422
  Sterimol/B4: 7.81078  Sterimol/L: 14.9196 
 
 Surface and Volume Properties
  Accessible surface: 621.7  Positive charged surface: 368.81  Negative charged surface: 252.89  Volume: 367.5
  Hydrophobic surface: 521.371  Hydrophilic surface: 100.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.