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CHEMDIV-ZINC06742787

 MMsINC code: MMs01007872
Type: Neutral
Formula: C17H19N5OS
SMILES:   S(CCNCc1ccc(OC)cc1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C17H19N5OS/c1-23-16-9-7-14(8-10-16)13-18-11-12-24-17-19-20-21-22(17)15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=90.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.439 g/mol  logS: -4.26169  SlogP: 2.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340648  Sterimol/B1: 2.37489  Sterimol/B2: 4.55283  Sterimol/B3: 4.85774
  Sterimol/B4: 4.85879  Sterimol/L: 21.2258 
 
 Surface and Volume Properties
  Accessible surface: 632.829  Positive charged surface: 371.495  Negative charged surface: 227.828  Volume: 324.5
  Hydrophobic surface: 529.726  Hydrophilic surface: 103.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01007873
CHEMDIV-ZINC06742787