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ASINEX-ZINC00422019

 MMsINC code: MMs00134064
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(C(C(=O)Nc1ccccc1)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(20-13(12)17)24-10(2)14(21)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,19,21)(H2,17,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=59.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -4.9756  SlogP: 2.3548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191147  Sterimol/B1: 1.969  Sterimol/B2: 2.48162  Sterimol/B3: 4.21027
  Sterimol/B4: 8.00352  Sterimol/L: 19.9904 
 
 Surface and Volume Properties
  Accessible surface: 618.003  Positive charged surface: 397.708  Negative charged surface: 220.295  Volume: 316.75
  Hydrophobic surface: 385.336  Hydrophilic surface: 232.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.