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ENAMINE-ZINC03200660

 MMsINC code: MMs01304248
Type: Neutral
Formula: C23H18ClN3O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C23H18ClN3O4S/c1-15(22-14-16-7-2-5-12-21(16)31-22)25-26-23(28)17-8-6-9-18(13-17)32(29,30)27-20-11-4-3-10-19(20)24/h2-14,25,27H,1H2,(H,26,28)

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Potential Energy
Epot(MMFF94)=109.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.933 g/mol  logS: -7.55236  SlogP: 4.7923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048254  Sterimol/B1: 3.21639  Sterimol/B2: 3.69279  Sterimol/B3: 5.28363
  Sterimol/B4: 8.18482  Sterimol/L: 19.868 
 
 Surface and Volume Properties
  Accessible surface: 712.245  Positive charged surface: 324.042  Negative charged surface: 383.13  Volume: 405.875
  Hydrophobic surface: 537.755  Hydrophilic surface: 174.49
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.