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ENAMINE-ZINC03608181

 MMsINC code: MMs01523172
Type: Neutral
Formula: C20H18ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC=C)c2ccccc2OC)cc1C(=O)Nc1sccn1
InChI:   InChI=1/C20H18ClN3O4S2/c1-3-11-24(17-6-4-5-7-18(17)28-2)30(26,27)14-8-9-16(21)15(13-14)19(25)23-20-22-10-12-29-20/h3-10,12-13H,1,11H2,2H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.966 g/mol  logS: -5.84456  SlogP: 4.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803547  Sterimol/B1: 2.35521  Sterimol/B2: 2.88915  Sterimol/B3: 5.65009
  Sterimol/B4: 9.45313  Sterimol/L: 17.6039 
 
 Surface and Volume Properties
  Accessible surface: 674.212  Positive charged surface: 361.272  Negative charged surface: 312.94  Volume: 394.875
  Hydrophobic surface: 527.778  Hydrophilic surface: 146.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.