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ENAMINE-ZINC02623590

 MMsINC code: MMs01257075
Type: Neutral
Formula: C21H18ClFN2O6S2
SMILES:   Clc1c2c(sc1C(OCC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)=O)cc(F)cc2
InChI:   InChI=1/C21H18ClFN2O6S2/c22-19-16-6-1-13(23)11-17(16)32-20(19)21(27)31-12-18(26)24-14-2-4-15(5-3-14)33(28,29)25-7-9-30-10-8-25/h1-6,11H,7-10,12H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.966 g/mol  logS: -6.6507  SlogP: 3.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207987  Sterimol/B1: 3.62402  Sterimol/B2: 4.08048  Sterimol/B3: 4.65969
  Sterimol/B4: 4.8079  Sterimol/L: 23.4234 
 
 Surface and Volume Properties
  Accessible surface: 747.27  Positive charged surface: 393.552  Negative charged surface: 348.574  Volume: 412.375
  Hydrophobic surface: 602.061  Hydrophilic surface: 145.209
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.