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PUBCHEM-ZINC00498744

 MMsINC code: MMs02693637
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C\c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O2S/c1-17-10-4-2-9(3-5-10)8-11-12(16)15-7-6-14-13(15)18-11/h2-5,8H,6-7H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.27866  SlogP: 1.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401118  Sterimol/B1: 2.52999  Sterimol/B2: 2.53337  Sterimol/B3: 3.54491
  Sterimol/B4: 5.59164  Sterimol/L: 15.0843 
 
 Surface and Volume Properties
  Accessible surface: 466.26  Positive charged surface: 307.698  Negative charged surface: 158.562  Volume: 237
  Hydrophobic surface: 351.79  Hydrophilic surface: 114.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.