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ASINEX-ZINC04861024

 MMsINC code: MMs00387712
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C1CCC1
InChI:   InChI=1/C20H26N4O2S/c25-18-17-14-6-1-2-7-15(14)27-19(17)22-16(21-18)12-23-8-10-24(11-9-23)20(26)13-4-3-5-13/h13H,1-12H2,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=83.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.18266  SlogP: 2.34454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050891  Sterimol/B1: 3.57907  Sterimol/B2: 3.93162  Sterimol/B3: 4.38336
  Sterimol/B4: 5.73184  Sterimol/L: 18.1734 
 
 Surface and Volume Properties
  Accessible surface: 635.798  Positive charged surface: 358.244  Negative charged surface: 123.373  Volume: 364.25
  Hydrophobic surface: 533.23  Hydrophilic surface: 102.568
 
 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


MMs00387713
ASINEX-ZINC04861024