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ASINEX-ZINC00040379

 MMsINC code: MMs00062542
Type: Neutral
Formula: C11H12N2O2S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C11H12N2O2S2/c1-6-8(10(14)15-2)9(13-11(16)12-6)7-4-3-5-17-7/h3-5,9H,1-2H3,(H2,12,13,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.361 g/mol  logS: -3.54087  SlogP: 1.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175266  Sterimol/B1: 2.91821  Sterimol/B2: 3.70302  Sterimol/B3: 4.22369
  Sterimol/B4: 7.16593  Sterimol/L: 11.4586 
 
 Surface and Volume Properties
  Accessible surface: 453.471  Positive charged surface: 250.782  Negative charged surface: 202.689  Volume: 235.375
  Hydrophobic surface: 315.228  Hydrophilic surface: 138.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.