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IFLAB-ZINC00151434

 MMsINC code: MMs01976418
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1cc(c2c1N=CNC2=O)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C15H14N2O2S/c1-9(2)19-11-5-3-10(4-6-11)12-7-20-15-13(12)14(18)16-8-17-15/h3-9H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=52.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -5.18392  SlogP: 3.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636459  Sterimol/B1: 2.52858  Sterimol/B2: 3.49362  Sterimol/B3: 4.31153
  Sterimol/B4: 5.56918  Sterimol/L: 14.9075 
 
 Surface and Volume Properties
  Accessible surface: 503.104  Positive charged surface: 298.749  Negative charged surface: 204.356  Volume: 264.25
  Hydrophobic surface: 349.423  Hydrophilic surface: 153.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.