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ASINEX-ZINC04390933

 MMsINC code: MMs00332487
Type: Ionized
Formula: C22H31N4O2S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C1CCCCC1
InChI:   InChI=1/C22H30N4O2S/c27-20-19-16-8-4-5-9-17(16)29-21(19)24-18(23-20)14-25-10-12-26(13-11-25)22(28)15-6-2-1-3-7-15/h15H,1-14H2,(H,23,24,27)/p+1

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Potential Energy
Epot(MMFF94)=56.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -5.18871  SlogP: 1.70764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668551  Sterimol/B1: 2.77898  Sterimol/B2: 3.11221  Sterimol/B3: 5.41188
  Sterimol/B4: 6.58201  Sterimol/L: 19.9822 
 
 Surface and Volume Properties
  Accessible surface: 693.646  Positive charged surface: 538.191  Negative charged surface: 155.455  Volume: 405
  Hydrophobic surface: 572.701  Hydrophilic surface: 120.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00332486
ASINEX-ZINC04390933