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ASINEX-ZINC00386046

 MMsINC code: MMs00128020
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CCC(=O)Nc1ccccc1C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-11-5-2-3-6-12(11)17-14(20)8-10-23-16-19-18-15(22-16)13-7-4-9-21-13/h2-7,9H,8,10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=57.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -6.58132  SlogP: 3.75892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0089164  Sterimol/B1: 2.23604  Sterimol/B2: 2.28968  Sterimol/B3: 3.4201
  Sterimol/B4: 6.65525  Sterimol/L: 20.2703 
 
 Surface and Volume Properties
  Accessible surface: 593.732  Positive charged surface: 308.624  Negative charged surface: 285.107  Volume: 297.625
  Hydrophobic surface: 436.702  Hydrophilic surface: 157.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.