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ASINEX-ZINC02277365

 MMsINC code: MMs00267333
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2S/c1-2-22-15(21)13-4-6-14(7-5-13)19-16(23)18-8-3-10-20-11-9-17-12-20/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,18,19,23)

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Potential Energy
Epot(MMFF94)=74.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.84811  SlogP: 2.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018674  Sterimol/B1: 3.00039  Sterimol/B2: 3.1435  Sterimol/B3: 3.23071
  Sterimol/B4: 4.76586  Sterimol/L: 22.4395 
 
 Surface and Volume Properties
  Accessible surface: 635.067  Positive charged surface: 439.293  Negative charged surface: 195.774  Volume: 319.375
  Hydrophobic surface: 444.468  Hydrophilic surface: 190.599
 
 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.