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ASINEX-ZINC00879890

 MMsINC code: MMs00205417
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCC2OCCC2)c(cc1)C
InChI:   InChI=1/C20H23ClN2O4S/c1-15-9-10-16(21)12-19(15)23(28(25,26)18-7-3-2-4-8-18)14-20(24)22-13-17-6-5-11-27-17/h2-4,7-10,12,17H,5-6,11,13-14H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.88465  SlogP: 3.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643369  Sterimol/B1: 2.45908  Sterimol/B2: 5.81687  Sterimol/B3: 6.43138
  Sterimol/B4: 6.9351  Sterimol/L: 17.4998 
 
 Surface and Volume Properties
  Accessible surface: 657.875  Positive charged surface: 389.195  Negative charged surface: 268.68  Volume: 379
  Hydrophobic surface: 565.071  Hydrophilic surface: 92.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.