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NCID-ZINC01663227

 MMsINC code: MMs02299730
Type: Tautomer
Formula: C23H19N5S2
SMILES:   s1c(ccc1-c1sc2cc(ccc2n1)C=1NCCN=1)-c1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C23H19N5S2/c1-3-15(21-24-9-10-25-21)4-2-14(1)18-7-8-19(29-18)23-28-17-6-5-16(13-20(17)30-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=105.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.572 g/mol  logS: -7.55286  SlogP: 4.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00268808  Sterimol/B1: 2.38017  Sterimol/B2: 2.38975  Sterimol/B3: 3.10286
  Sterimol/B4: 5.49933  Sterimol/L: 24.3988 
 
 Surface and Volume Properties
  Accessible surface: 711.934  Positive charged surface: 453.515  Negative charged surface: 258.418  Volume: 396.875
  Hydrophobic surface: 574.478  Hydrophilic surface: 137.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02299729
NCID-ZINC01663227