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CHEMSTAR-ZINC03156602

 MMsINC code: MMs01084699
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S\1CCN(C)/C/1=C/C=C\1/N=C(OC/1=O)c1ccccc1
InChI:   InChI=1/C15H14N2O2S/c1-17-9-10-20-13(17)8-7-12-15(18)19-14(16-12)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b12-7+,13-8-

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Potential Energy
Epot(MMFF94)=82.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.95505  SlogP: 2.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666295  Sterimol/B1: 2.32803  Sterimol/B2: 2.38617  Sterimol/B3: 2.51299
  Sterimol/B4: 6.05151  Sterimol/L: 16.982 
 
 Surface and Volume Properties
  Accessible surface: 520.031  Positive charged surface: 328.794  Negative charged surface: 191.237  Volume: 268.375
  Hydrophobic surface: 392.725  Hydrophilic surface: 127.306
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.