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ASINEX-ZINC00853540

 MMsINC code: MMs00194034
Type: Neutral
Formula: C20H17ClN2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)Cc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C20H17ClN2O4S/c1-15-2-12-20(13-3-15)28(26,27)22(18-10-6-17(21)7-11-18)14-16-4-8-19(9-5-16)23(24)25/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.885 g/mol  logS: -6.88864  SlogP: 5.21852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833756  Sterimol/B1: 3.07283  Sterimol/B2: 3.54467  Sterimol/B3: 4.57491
  Sterimol/B4: 8.9832  Sterimol/L: 17.5187 
 
 Surface and Volume Properties
  Accessible surface: 629.155  Positive charged surface: 274.847  Negative charged surface: 354.308  Volume: 361.125
  Hydrophobic surface: 504.176  Hydrophilic surface: 124.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.