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IBS-ZINC06759273

 MMsINC code: MMs01969471
Type: Neutral
Formula: C19H18N4S
SMILES:   s1c2c(ncnc2NC(C)c2ccccc2)c2c1nc(cc2C)C
InChI:   InChI=1/C19H18N4S/c1-11-9-12(2)22-19-15(11)16-17(24-19)18(21-10-20-16)23-13(3)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H,20,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.447 g/mol  logS: -6.10015  SlogP: 5.12494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399534  Sterimol/B1: 2.9349  Sterimol/B2: 3.36708  Sterimol/B3: 4.37375
  Sterimol/B4: 7.04767  Sterimol/L: 16.9959 
 
 Surface and Volume Properties
  Accessible surface: 594.818  Positive charged surface: 363.198  Negative charged surface: 226.058  Volume: 322.375
  Hydrophobic surface: 497.275  Hydrophilic surface: 97.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.