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ASINEX-ZINC04130212

 MMsINC code: MMs00307416
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CCN1CCCCC1)c1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H22N4OS/c1-19-15(13-5-7-14(21)8-6-13)17-18-16(19)22-12-11-20-9-3-2-4-10-20/h5-8,21H,2-4,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=51.3233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -4.47628  SlogP: 3.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186428  Sterimol/B1: 2.05749  Sterimol/B2: 2.64476  Sterimol/B3: 3.83536
  Sterimol/B4: 6.52841  Sterimol/L: 19.3395 
 
 Surface and Volume Properties
  Accessible surface: 582.132  Positive charged surface: 412.872  Negative charged surface: 169.26  Volume: 310.125
  Hydrophobic surface: 457.109  Hydrophilic surface: 125.023
 
 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


MMs00307417
ASINEX-ZINC04130212