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IBS-ZINC02208589

 MMsINC code: MMs01803344
Type: Neutral
Formula: C30H28ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cn(nc2-c2cc(C)c(OCCC(C)C)cc2)-c2ccc
cc2)\C#N)cc1
InChI:   InChI=1/C30H28ClN3O3S/c1-21(2)15-16-37-29-14-9-23(17-22(29)3)30-24(20-34(33-30)26-7-5-4-6-8-26)18-28(19-32)38(35,36)27-12-10-25(31)11-13-27/h4-14,17-18,20-21H,15-16H2,1-3H3/b28-18+

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Potential Energy
Epot(MMFF94)=131.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.091 g/mol  logS: -9.29586  SlogP: 7.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419508  Sterimol/B1: 2.61319  Sterimol/B2: 3.86505  Sterimol/B3: 5.37908
  Sterimol/B4: 14.2664  Sterimol/L: 20.4144 
 
 Surface and Volume Properties
  Accessible surface: 875.558  Positive charged surface: 432.957  Negative charged surface: 442.602  Volume: 512.875
  Hydrophobic surface: 707.572  Hydrophilic surface: 167.986
 
 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: 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.