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ASINEX-ZINC00779346

 MMsINC code: MMs00159238
Type: Neutral
Formula: C14H18N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCOCC2)n1CC
InChI:   InChI=1/C14H18N4O2S2/c1-2-18-13(11-4-3-9-21-11)15-16-14(18)22-10-12(19)17-5-7-20-8-6-17/h3-4,9H,2,5-8,10H2,1H3

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Potential Energy
Epot(MMFF94)=63.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.456 g/mol  logS: -4.49401  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288721  Sterimol/B1: 2.40063  Sterimol/B2: 2.48373  Sterimol/B3: 3.96299
  Sterimol/B4: 6.94163  Sterimol/L: 18.3979 
 
 Surface and Volume Properties
  Accessible surface: 563.858  Positive charged surface: 366.177  Negative charged surface: 197.682  Volume: 303.75
  Hydrophobic surface: 433.323  Hydrophilic surface: 130.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.