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ASINEX-ZINC04167670

 MMsINC code: MMs00313606
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(CC#N)c1nnc(n1CCc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C18H16N4OS/c19-11-13-24-18-21-20-17(15-8-4-5-9-16(15)23)22(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10,12-13H2

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Potential Energy
Epot(MMFF94)=62.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -6.03098  SlogP: 3.77545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1039  Sterimol/B1: 2.66823  Sterimol/B2: 3.65666  Sterimol/B3: 3.77916
  Sterimol/B4: 10.3894  Sterimol/L: 14.8681 
 
 Surface and Volume Properties
  Accessible surface: 579.692  Positive charged surface: 311.38  Negative charged surface: 268.312  Volume: 319.75
  Hydrophobic surface: 384.848  Hydrophilic surface: 194.844
 
 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: no related molecules available.