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CHEMDIV-ZINC06184581

 MMsINC code: MMs00998103
Type: Neutral
Formula: C18H16N6O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC=2NC(=O)c3n(cnc3N=2)Cc2ccccc2)cc1
InChI:   InChI=1/C18H16N6O3S/c19-28(26,27)14-8-6-13(7-9-14)21-18-22-16-15(17(25)23-18)24(11-20-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,26,27)(H2,21,22,23,25)

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Potential Energy
Epot(MMFF94)=18.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.431 g/mol  logS: -4.81345  SlogP: 1.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602325  Sterimol/B1: 2.30181  Sterimol/B2: 3.65947  Sterimol/B3: 5.34278
  Sterimol/B4: 5.54938  Sterimol/L: 18.5515 
 
 Surface and Volume Properties
  Accessible surface: 618.158  Positive charged surface: 353.716  Negative charged surface: 264.442  Volume: 339.875
  Hydrophobic surface: 356.293  Hydrophilic surface: 261.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00998104
CHEMDIV-ZINC06184581