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ENAMINE-ZINC02662969

 MMsINC code: MMs01283462
Type: Neutral
Formula: C19H18ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2sc(C)c(n2)-c2ccccc2)C)cc1
InChI:   InChI=1/C19H18ClN3O3S2/c1-13-18(14-6-4-3-5-7-14)22-19(27-13)21-17(24)12-23(2)28(25,26)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.956 g/mol  logS: -6.2091  SlogP: 4.03112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081298  Sterimol/B1: 2.7168  Sterimol/B2: 4.77974  Sterimol/B3: 5.00763
  Sterimol/B4: 7.05801  Sterimol/L: 17.6099 
 
 Surface and Volume Properties
  Accessible surface: 649.796  Positive charged surface: 343.341  Negative charged surface: 306.455  Volume: 374
  Hydrophobic surface: 538.526  Hydrophilic surface: 111.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.