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ASINEX-ZINC04217974

 MMsINC code: MMs00318932
Type: Neutral
Formula: C19H27ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C19H27ClN2O3S/c1-14-4-2-3-5-18(14)21-19(23)15-10-12-22(13-11-15)26(24,25)17-8-6-16(20)7-9-17/h6-9,14-15,18H,2-5,10-13H2,1H3,(H,21,23)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7373 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: 0.0848998  Sterimol/B1: 2.4424  Sterimol/B2: 2.48346  Sterimol/B3: 6.12133
  Sterimol/B4: 6.16352  Sterimol/L: 18.5604 
 
 Surface and Volume Properties
  Accessible surface: 636.966  Positive charged surface: 380.529  Negative charged surface: 256.438  Volume: 366.75
  Hydrophobic surface: 542.763  Hydrophilic surface: 94.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.