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ASINEX-ZINC00242239

 MMsINC code: MMs00097548
Type: Neutral
Formula: C14H15N3O3S
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)Nc1ccccc1)C
InChI:   InChI=1/C14H15N3O3S/c1-3-20-12(18)11-9(2)15-14(21-11)17-13(19)16-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=46.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -3.89867  SlogP: 3.27222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170586  Sterimol/B1: 1.99265  Sterimol/B2: 2.56503  Sterimol/B3: 2.93699
  Sterimol/B4: 8.96509  Sterimol/L: 16.0621 
 
 Surface and Volume Properties
  Accessible surface: 562.738  Positive charged surface: 349.748  Negative charged surface: 212.99  Volume: 274.25
  Hydrophobic surface: 416.441  Hydrophilic surface: 146.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.