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ASINEX-ZINC00753589

 MMsINC code: MMs00156830
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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Potential Energy
Epot(MMFF94)=83.1059 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: 0.00164208  Sterimol/B1: 2.1778  Sterimol/B2: 2.41844  Sterimol/B3: 2.51215
  Sterimol/B4: 8.53812  Sterimol/L: 19.4614 
 
 Surface and Volume Properties
  Accessible surface: 621.648  Positive charged surface: 282.929  Negative charged surface: 338.719  Volume: 344.5
  Hydrophobic surface: 542.04  Hydrophilic surface: 79.608
 
 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.