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ASINEX-ZINC01778466

 MMsINC code: MMs00257092
Type: Neutral
Formula: C16H23N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCCCCO)C
InChI:   InChI=1/C16H23N3OS/c1-11-5-6-12-13(9-11)21-16-14(12)15(18-10-19-16)17-7-3-2-4-8-20/h10-11,20H,2-9H2,1H3,(H,17,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -4.66719  SlogP: 3.39054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240307  Sterimol/B1: 2.41008  Sterimol/B2: 2.80626  Sterimol/B3: 3.08975
  Sterimol/B4: 9.57916  Sterimol/L: 16.9027 
 
 Surface and Volume Properties
  Accessible surface: 573.089  Positive charged surface: 430.215  Negative charged surface: 137.68  Volume: 302.25
  Hydrophobic surface: 416.492  Hydrophilic surface: 156.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.