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ASINEX-ZINC04967738

 MMsINC code: MMs00416612
Type: Neutral
Formula: C18H20FN5OS
SMILES:   s1cccc1Cn1nnnc1CN1CCC(O)(CC1)c1ccccc1F
InChI:   InChI=1/C18H20FN5OS/c19-16-6-2-1-5-15(16)18(25)7-9-23(10-8-18)13-17-20-21-22-24(17)12-14-4-3-11-26-14/h1-6,11,25H,7-10,12-13H2

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Potential Energy
Epot(MMFF94)=60.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -2.92003  SlogP: 3.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965915  Sterimol/B1: 3.76123  Sterimol/B2: 4.18219  Sterimol/B3: 4.45258
  Sterimol/B4: 4.9574  Sterimol/L: 18.0258 
 
 Surface and Volume Properties
  Accessible surface: 596.686  Positive charged surface: 320.584  Negative charged surface: 242.742  Volume: 336.625
  Hydrophobic surface: 517.58  Hydrophilic surface: 79.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00416613
ASINEX-ZINC04967738