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ASINEX-ZINC00796742

 MMsINC code: MMs00168030
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C20H23ClN2O4S/c1-27-17-8-10-18(11-9-17)28(25,26)23-12-4-6-16(14-23)20(24)22-13-15-5-2-3-7-19(15)21/h2-3,5,7-11,16H,4,6,12-14H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.33244  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474736  Sterimol/B1: 3.16741  Sterimol/B2: 3.94124  Sterimol/B3: 5.62082
  Sterimol/B4: 5.84338  Sterimol/L: 21.274 
 
 Surface and Volume Properties
  Accessible surface: 669.782  Positive charged surface: 397.529  Negative charged surface: 272.253  Volume: 376.25
  Hydrophobic surface: 563.663  Hydrophilic surface: 106.119
 
 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.