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IBS-ZINC01770341

 MMsINC code: MMs01773697
Type: Neutral
Formula: C24H19ClN2O3S
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)\C=C\C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C24H19ClN2O3S/c1-29-21-14-16(8-12-20(21)30-15-17-6-10-18(25)11-7-17)9-13-23(28)27-24-26-19-4-2-3-5-22(19)31-24/h2-14H,15H2,1H3,(H,26,27,28)/b13-9+

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Potential Energy
Epot(MMFF94)=109.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.946 g/mol  logS: -7.75049  SlogP: 6.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136068  Sterimol/B1: 2.23296  Sterimol/B2: 3.61626  Sterimol/B3: 3.62451
  Sterimol/B4: 8.60992  Sterimol/L: 25.7499 
 
 Surface and Volume Properties
  Accessible surface: 762.082  Positive charged surface: 403.735  Negative charged surface: 358.347  Volume: 407.5
  Hydrophobic surface: 660.306  Hydrophilic surface: 101.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.