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PUBCHEM-ZINC03356744

 MMsINC code: MMs03012291
Type: Neutral
Formula: C20H17N3S
SMILES:   S(Cc1nc2c(nc1C)cccc2)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C20H17N3S/c1-13-11-20(23-16-8-4-3-7-15(13)16)24-12-19-14(2)21-17-9-5-6-10-18(17)22-19/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -5.31341  SlogP: 5.35354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840234  Sterimol/B1: 2.25094  Sterimol/B2: 4.62215  Sterimol/B3: 4.74535
  Sterimol/B4: 7.55306  Sterimol/L: 18.1022 
 
 Surface and Volume Properties
  Accessible surface: 593.427  Positive charged surface: 334.699  Negative charged surface: 253.417  Volume: 322.5
  Hydrophobic surface: 508.234  Hydrophilic surface: 85.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.