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PUBCHEM-ZINC00147337

 MMsINC code: MMs02635628
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1ccnc1NC(=O)\C=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C14H14N2O3S/c1-18-11-5-3-10(12(9-11)19-2)4-6-13(17)16-14-15-7-8-20-14/h3-9H,1-2H3,(H,15,16,17)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.43282  SlogP: 2.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511337  Sterimol/B1: 1.969  Sterimol/B2: 2.37546  Sterimol/B3: 2.37552
  Sterimol/B4: 8.25707  Sterimol/L: 17.4607 
 
 Surface and Volume Properties
  Accessible surface: 532.167  Positive charged surface: 353.726  Negative charged surface: 178.441  Volume: 264.125
  Hydrophobic surface: 440.497  Hydrophilic surface: 91.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.