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ENAMINE-ZINC03268683

 MMsINC code: MMs01341163
Type: Neutral
Formula: C21H16Cl2N4O5S2
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1oc2c(n1)cc(S(=O)(=O)Nc1ccccc1OC)cc2
InChI:   InChI=1/C21H16Cl2N4O5S2/c1-31-17-5-3-2-4-15(17)27-34(29,30)13-6-7-18-16(9-13)25-21(32-18)33-11-19(28)26-20-14(23)8-12(22)10-24-20/h2-10,27H,11H2,1H3,(H,24,26,28)

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Potential Energy
Epot(MMFF94)=94.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.42 g/mol  logS: -7.86838  SlogP: 5.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715593  Sterimol/B1: 2.49266  Sterimol/B2: 3.23765  Sterimol/B3: 7.39209
  Sterimol/B4: 7.42494  Sterimol/L: 21.5023 
 
 Surface and Volume Properties
  Accessible surface: 776.744  Positive charged surface: 389.992  Negative charged surface: 386.751  Volume: 428.125
  Hydrophobic surface: 557.554  Hydrophilic surface: 219.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.