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ASINEX-ZINC04127363

 MMsINC code: MMs00306446
Type: Neutral
Formula: C16H19N5O3S2
SMILES:   s1c2CCCCc2nc1NC(=O)CSc1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C16H19N5O3S2/c1-2-24-14(23)9-7-18-15(21-13(9)17)25-8-12(22)20-16-19-10-5-3-4-6-11(10)26-16/h7H,2-6,8H2,1H3,(H2,17,18,21)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=38.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.492 g/mol  logS: -5.04804  SlogP: 2.30154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0071628  Sterimol/B1: 1.969  Sterimol/B2: 2.90286  Sterimol/B3: 2.9824
  Sterimol/B4: 8.1903  Sterimol/L: 21.8155 
 
 Surface and Volume Properties
  Accessible surface: 662.636  Positive charged surface: 476.631  Negative charged surface: 186.005  Volume: 343.375
  Hydrophobic surface: 404.076  Hydrophilic surface: 258.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.