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ASINEX-ZINC00073757

 MMsINC code: MMs00069508
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C12H14N2O3S/c1-6-4-5-18-10(6)9-8(11(15)17-3)7(2)13-12(16)14-9/h4-5,9H,1-3H3,(H2,13,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.4847  SlogP: 1.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248  Sterimol/B1: 2.18005  Sterimol/B2: 5.33128  Sterimol/B3: 5.60083
  Sterimol/B4: 5.97717  Sterimol/L: 11.4812 
 
 Surface and Volume Properties
  Accessible surface: 446.467  Positive charged surface: 261.845  Negative charged surface: 184.623  Volume: 238.875
  Hydrophobic surface: 328.207  Hydrophilic surface: 118.26
 
 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.