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OTAVA-ZINC01788523

 MMsINC code: MMs02563442
Type: Neutral
Formula: C23H18ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cccc(OC)c2OCc2ccccc2)\C#N)cc1
InChI:   InChI=1/C23H18ClNO4S/c1-28-22-9-5-8-18(23(22)29-16-17-6-3-2-4-7-17)14-21(15-25)30(26,27)20-12-10-19(24)11-13-20/h2-14H,16H2,1H3/b21-14+

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Potential Energy
Epot(MMFF94)=117.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.919 g/mol  logS: -6.84516  SlogP: 5.53238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940461  Sterimol/B1: 4.01394  Sterimol/B2: 4.87259  Sterimol/B3: 5.21946
  Sterimol/B4: 9.22059  Sterimol/L: 16.2615 
 
 Surface and Volume Properties
  Accessible surface: 671.588  Positive charged surface: 319.053  Negative charged surface: 352.535  Volume: 394.25
  Hydrophobic surface: 553.945  Hydrophilic surface: 117.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.