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ASINEX-ZINC04390933

 MMsINC code: MMs00332486
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(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)

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Potential Energy
Epot(MMFF94)=85.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -5.2131  SlogP: 3.12474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060411  Sterimol/B1: 2.5067  Sterimol/B2: 3.0926  Sterimol/B3: 5.12863
  Sterimol/B4: 8.01278  Sterimol/L: 18.4761 
 
 Surface and Volume Properties
  Accessible surface: 677.339  Positive charged surface: 515.035  Negative charged surface: 162.304  Volume: 395.5
  Hydrophobic surface: 574.507  Hydrophilic surface: 102.832
 
 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


MMs00332487
ASINEX-ZINC04390933