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ASINEX-ZINC00753588

 MMsINC code: MMs00156829
Type: Neutral
Formula: C21H13ClN2O2S
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C21H13ClN2O2S/c1-12-6-7-13(10-15(12)22)18-9-8-14(26-18)11-19-20(25)24-17-5-3-2-4-16(17)23-21(24)27-19/h2-11H,1H3/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.866 g/mol  logS: -8.64295  SlogP: 6.04512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856361  Sterimol/B1: 2.30532  Sterimol/B2: 2.51309  Sterimol/B3: 2.74118
  Sterimol/B4: 9.61802  Sterimol/L: 17.0133 
 
 Surface and Volume Properties
  Accessible surface: 608.573  Positive charged surface: 273.448  Negative charged surface: 335.124  Volume: 343.25
  Hydrophobic surface: 547.314  Hydrophilic surface: 61.259
 
 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.