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NCID-ZINC01633936

 MMsINC code: MMs02278009
Type: Neutral
Formula: C14H14N4OS
SMILES:   S(CCO)c1ncnc2n(cnc12)Cc1ccccc1
InChI:   InChI=1/C14H14N4OS/c19-6-7-20-14-12-13(15-9-16-14)18(10-17-12)8-11-4-2-1-3-5-11/h1-5,9-10,19H,6-8H2

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Potential Energy
Epot(MMFF94)=56.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.359 g/mol  logS: -4.26397  SlogP: 2.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812084  Sterimol/B1: 2.36184  Sterimol/B2: 3.18595  Sterimol/B3: 5.20966
  Sterimol/B4: 5.95134  Sterimol/L: 16.2029 
 
 Surface and Volume Properties
  Accessible surface: 520.799  Positive charged surface: 357.42  Negative charged surface: 163.378  Volume: 267.75
  Hydrophobic surface: 353.298  Hydrophilic surface: 167.501
 
 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.