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ASINEX-ZINC04848552

 MMsINC code: MMs00378935
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)CC
InChI:   InChI=1/C18H24N4O2S/c1-2-15(23)22-9-7-21(8-10-22)11-14-19-17(24)16-12-5-3-4-6-13(12)25-18(16)20-14/h2-11H2,1H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=75.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.56771  SlogP: 1.95444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377355  Sterimol/B1: 2.3215  Sterimol/B2: 2.47184  Sterimol/B3: 4.57266
  Sterimol/B4: 7.18031  Sterimol/L: 17.8856 
 
 Surface and Volume Properties
  Accessible surface: 600.518  Positive charged surface: 452.038  Negative charged surface: 148.48  Volume: 337.625
  Hydrophobic surface: 475.904  Hydrophilic surface: 124.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00378936
ASINEX-ZINC04848552