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ASINEX-ZINC00195688

 MMsINC code: MMs00089990
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C12H14N2O3S/c1-7-9(11(15)17-3)10(8-5-4-6-18-8)13-12(16)14(7)2/h4-6,10H,1-3H3,(H,13,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.21824  SlogP: 1.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137222  Sterimol/B1: 3.11494  Sterimol/B2: 3.34344  Sterimol/B3: 4.13094
  Sterimol/B4: 6.16802  Sterimol/L: 11.9033 
 
 Surface and Volume Properties
  Accessible surface: 450.848  Positive charged surface: 298.549  Negative charged surface: 152.3  Volume: 240.375
  Hydrophobic surface: 365.768  Hydrophilic surface: 85.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.