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PUBCHEM-ZINC06239362

 MMsINC code: MMs03630603
Type: Neutral
Formula: C24H16Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C24H16Cl2N2O3S/c1-30-21-10-14(6-9-20(21)31-13-15-7-8-16(25)12-17(15)26)11-22-23(29)28-19-5-3-2-4-18(19)27-24(28)32-22/h2-12H,13H2,1H3/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.375 g/mol  logS: -8.93868  SlogP: 6.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377545  Sterimol/B1: 2.10752  Sterimol/B2: 2.17904  Sterimol/B3: 4.79126
  Sterimol/B4: 10.0652  Sterimol/L: 20.6478 
 
 Surface and Volume Properties
  Accessible surface: 729.237  Positive charged surface: 344.195  Negative charged surface: 385.042  Volume: 416
  Hydrophobic surface: 662.136  Hydrophilic surface: 67.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.