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ENAMINE-ZINC03201127

 MMsINC code: MMs01304374
Type: Neutral
Formula: C19H16ClN3O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)NNC(=C)c1occc1
InChI:   InChI=1/C19H16ClN3O4S/c1-13(18-10-5-11-27-18)21-22-19(24)14-6-4-7-15(12-14)28(25,26)23-17-9-3-2-8-16(17)20/h2-12,21,23H,1H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.873 g/mol  logS: -5.70568  SlogP: 3.6391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679796  Sterimol/B1: 3.69005  Sterimol/B2: 4.02524  Sterimol/B3: 5.26162
  Sterimol/B4: 7.31483  Sterimol/L: 17.7213 
 
 Surface and Volume Properties
  Accessible surface: 641.225  Positive charged surface: 272.947  Negative charged surface: 368.278  Volume: 356.625
  Hydrophobic surface: 465.666  Hydrophilic surface: 175.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.