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ENAMINE-ZINC03345205

 MMsINC code: MMs01385797
Type: Neutral
Formula: C19H20Cl2N2O5S2
SMILES:   Clc1cc(NC(=O)C(OC(=O)Cc2sc(S(=O)(=O)N3CCCC3)cc2)C)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N2O5S2/c1-12(19(25)22-15-9-13(20)8-14(21)10-15)28-17(24)11-16-4-5-18(29-16)30(26,27)23-6-2-3-7-23/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,22,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=71.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.416 g/mol  logS: -6.20417  SlogP: 3.95227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442997  Sterimol/B1: 2.05016  Sterimol/B2: 4.56041  Sterimol/B3: 4.84551
  Sterimol/B4: 6.86272  Sterimol/L: 21.7115 
 
 Surface and Volume Properties
  Accessible surface: 750.885  Positive charged surface: 371.337  Negative charged surface: 379.548  Volume: 402.125
  Hydrophobic surface: 605.786  Hydrophilic surface: 145.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.