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ASINEX-ZINC02487646

 MMsINC code: MMs00273094
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1nn(cc1)CC
InChI:   InChI=1/C17H21N3O3S/c1-3-20-10-9-12(19-20)15(21)18-16-14(17(22)23-4-2)11-7-5-6-8-13(11)24-16/h9-10H,3-8H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=65.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.92781  SlogP: 3.53864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516588  Sterimol/B1: 2.25496  Sterimol/B2: 4.76501  Sterimol/B3: 6.05775
  Sterimol/B4: 6.22335  Sterimol/L: 16.3775 
 
 Surface and Volume Properties
  Accessible surface: 624.604  Positive charged surface: 422.57  Negative charged surface: 202.033  Volume: 325.5
  Hydrophobic surface: 476.157  Hydrophilic surface: 148.447
 
 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.