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IBS-ZINC04306221

 MMsINC code: MMs01883715
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S1C(Cc2ccc(cc2)C(OCC)=O)C(=O)NC1=N
InChI:   InChI=1/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -4.08617  SlogP: 1.57214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037109  Sterimol/B1: 2.41854  Sterimol/B2: 3.39355  Sterimol/B3: 3.83
  Sterimol/B4: 4.59398  Sterimol/L: 16.9823 
 
 Surface and Volume Properties
  Accessible surface: 506.837  Positive charged surface: 299.161  Negative charged surface: 207.676  Volume: 252.25
  Hydrophobic surface: 273.09  Hydrophilic surface: 233.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.