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ASINEX-ZINC02858769

 MMsINC code: MMs00279507
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C20H23ClN2O3S/c21-18-8-10-19(11-9-18)27(25,26)23-14-4-7-17(15-23)20(24)22-13-12-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-15H2,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -4.34353  SlogP: 3.09957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066722  Sterimol/B1: 4.1605  Sterimol/B2: 4.31077  Sterimol/B3: 5.65333
  Sterimol/B4: 5.84735  Sterimol/L: 18.1629 
 
 Surface and Volume Properties
  Accessible surface: 668.005  Positive charged surface: 361.832  Negative charged surface: 306.173  Volume: 372.5
  Hydrophobic surface: 572.082  Hydrophilic surface: 95.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.