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ENAMINE-ZINC03318640

 MMsINC code: MMs01368723
Type: Neutral
Formula: C21H19ClN2O6S2
SMILES:   Clc1c2c(sc1C(OCC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)=O)cccc2
InChI:   InChI=1/C21H19ClN2O6S2/c22-19-16-3-1-2-4-17(16)31-20(19)21(26)30-13-18(25)23-14-5-7-15(8-6-14)32(27,28)24-9-11-29-12-10-24/h1-8H,9-13H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=104.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.976 g/mol  logS: -6.35572  SlogP: 3.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179651  Sterimol/B1: 3.35808  Sterimol/B2: 3.6936  Sterimol/B3: 4.26376
  Sterimol/B4: 5.75835  Sterimol/L: 23.4957 
 
 Surface and Volume Properties
  Accessible surface: 742.129  Positive charged surface: 406.284  Negative charged surface: 330.265  Volume: 406.5
  Hydrophobic surface: 593.608  Hydrophilic surface: 148.521
 
 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.