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ENAMINE-ZINC03303010

 MMsINC code: MMs01359591
Type: Neutral
Formula: C23H18ClN3O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)NNC(=C)c2oc3c(c2)cccc3)ccc1
InChI:   InChI=1/C23H18ClN3O4S/c1-15(22-13-16-6-2-3-11-21(16)31-22)25-26-23(28)17-7-4-10-20(12-17)32(29,30)27-19-9-5-8-18(24)14-19/h2-14,25,27H,1H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.152 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: 0.0493498  Sterimol/B1: 2.20842  Sterimol/B2: 3.52413  Sterimol/B3: 5.31287
  Sterimol/B4: 6.97115  Sterimol/L: 23.2692 
 
 Surface and Volume Properties
  Accessible surface: 724.632  Positive charged surface: 331.551  Negative charged surface: 388.266  Volume: 406.5
  Hydrophobic surface: 536.877  Hydrophilic surface: 187.755
 
 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.