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PUBCHEM-ZINC03068550

 MMsINC code: MMs02988989
Type: Neutral
Formula: C26H16Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\S\C(=N\c2ccccc2)\N(C\1=O)c1cc
ccc1
InChI:   InChI=1/C26H16Cl2N2O2S/c27-17-11-13-21(22(28)15-17)23-14-12-20(32-23)16-24-25(31)30(19-9-5-2-6-10-19)26(33-24)29-18-7-3-1-4-8-18/h1-16H/b24-16-,29-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.398 g/mol  logS: -10.3425  SlogP: 8.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570319  Sterimol/B1: 3.55671  Sterimol/B2: 4.01768  Sterimol/B3: 4.28747
  Sterimol/B4: 7.51883  Sterimol/L: 18.601 
 
 Surface and Volume Properties
  Accessible surface: 696.745  Positive charged surface: 328.372  Negative charged surface: 368.373  Volume: 424.875
  Hydrophobic surface: 618.694  Hydrophilic surface: 78.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.