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OTAVA-ZINC06142398

 MMsINC code: MMs02605330
Type: Neutral
Formula: C22H16Cl2N2O4S
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H16Cl2N2O4S/c23-13-5-7-19-17(9-13)18-10-14(24)6-8-20(18)25(19)11-15(27)12-26-22(28)16-3-1-2-4-21(16)31(26,29)30/h1-10,15,27H,11-12H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.352 g/mol  logS: -6.91744  SlogP: 4.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959457  Sterimol/B1: 2.81429  Sterimol/B2: 5.38423  Sterimol/B3: 5.50298
  Sterimol/B4: 7.04466  Sterimol/L: 17.0336 
 
 Surface and Volume Properties
  Accessible surface: 681.529  Positive charged surface: 267.848  Negative charged surface: 401.656  Volume: 391.125
  Hydrophobic surface: 568.013  Hydrophilic surface: 113.516
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.