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ASINEX-ZINC00091763

 MMsINC code: MMs00073460
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c2ncnc(N3CCOCC3)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C17H17N3OS/c1-12-14(13-5-3-2-4-6-13)15-16(18-11-19-17(15)22-12)20-7-9-21-10-8-20/h2-6,11H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -5.82259  SlogP: 3.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235573  Sterimol/B1: 3.35427  Sterimol/B2: 3.99206  Sterimol/B3: 5.86041
  Sterimol/B4: 6.58293  Sterimol/L: 11.969 
 
 Surface and Volume Properties
  Accessible surface: 489.735  Positive charged surface: 332.361  Negative charged surface: 153.779  Volume: 294.75
  Hydrophobic surface: 401.48  Hydrophilic surface: 88.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.