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ASINEX-ZINC00071103

 MMsINC code: MMs00069156
Type: Neutral
Formula: C16H11N3O3S
SMILES:   S\1c2n(nc(n2)-c2ccc(OC)cc2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C16H11N3O3S/c1-21-11-6-4-10(5-7-11)14-17-16-19(18-14)15(20)13(23-16)9-12-3-2-8-22-12/h2-9H,1H3/b13-9-

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Potential Energy
Epot(MMFF94)=97.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.348 g/mol  logS: -6.26785  SlogP: 3.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00173057  Sterimol/B1: 2.37486  Sterimol/B2: 2.37524  Sterimol/B3: 4.02397
  Sterimol/B4: 4.60909  Sterimol/L: 20.2568 
 
 Surface and Volume Properties
  Accessible surface: 555.188  Positive charged surface: 293.539  Negative charged surface: 261.65  Volume: 286.5
  Hydrophobic surface: 445.235  Hydrophilic surface: 109.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.