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CHEMBLOCK-ZINC00622950

 MMsINC code: MMs00505806
Type: Neutral
Formula: C20H11ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C20H11ClN2O2S/c21-14-6-2-1-5-13(14)17-10-9-12(25-17)11-18-19(24)23-16-8-4-3-7-15(16)22-20(23)26-18/h1-11H/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.839 g/mol  logS: -8.48248  SlogP: 5.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696924  Sterimol/B1: 2.64572  Sterimol/B2: 3.04286  Sterimol/B3: 5.56511
  Sterimol/B4: 8.14801  Sterimol/L: 14.782 
 
 Surface and Volume Properties
  Accessible surface: 591.796  Positive charged surface: 267.04  Negative charged surface: 324.756  Volume: 327.25
  Hydrophobic surface: 533.815  Hydrophilic surface: 57.981
 
 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.