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ENAMINE-ZINC05518096

 MMsINC code: MMs01619592
Type: Neutral
Formula: C22H13ClN2S2
SMILES:   Clc1cc(ccc1)C=C(c1sc2c(n1)cccc2)c1sc2c(n1)cccc2
InChI:   InChI=1/C22H13ClN2S2/c23-15-7-5-6-14(12-15)13-16(21-24-17-8-1-3-10-19(17)26-21)22-25-18-9-2-4-11-20(18)27-22/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.945 g/mol  logS: -7.1778  SlogP: 6.96559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288623  Sterimol/B1: 3.58319  Sterimol/B2: 3.6247  Sterimol/B3: 6.36409
  Sterimol/B4: 6.59307  Sterimol/L: 16.2915 
 
 Surface and Volume Properties
  Accessible surface: 612.52  Positive charged surface: 292.474  Negative charged surface: 320.046  Volume: 359
  Hydrophobic surface: 575.461  Hydrophilic surface: 37.059
 
 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.