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ASINEX-ZINC01222173

 MMsINC code: MMs00231831
Type: Neutral
Formula: C23H23ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N(CC2=Cc3c(NC2=O)cc2OCCOc2c3)CC2OCCC2)cc1
InChI:   InChI=1/C23H23ClN2O6S/c24-17-3-5-19(6-4-17)33(28,29)26(14-18-2-1-7-30-18)13-16-10-15-11-21-22(32-9-8-31-21)12-20(15)25-23(16)27/h3-6,10-12,18H,1-2,7-9,13-14H2,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.964 g/mol  logS: -5.61159  SlogP: 3.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411276  Sterimol/B1: 3.28069  Sterimol/B2: 4.23934  Sterimol/B3: 4.24352
  Sterimol/B4: 6.63906  Sterimol/L: 20.4207 
 
 Surface and Volume Properties
  Accessible surface: 694.55  Positive charged surface: 433.415  Negative charged surface: 261.134  Volume: 416.625
  Hydrophobic surface: 575.724  Hydrophilic surface: 118.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.