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PUBCHEM-ZINC00425480

 MMsINC code: MMs02682091
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1cccc1CNC(=O)CCN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C15H14N4O2S/c20-14(16-10-11-4-3-9-22-11)7-8-19-15(21)12-5-1-2-6-13(12)17-18-19/h1-6,9H,7-8,10H2,(H,16,20)

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Potential Energy
Epot(MMFF94)=41.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -3.38378  SlogP: 3.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058852  Sterimol/B1: 2.88205  Sterimol/B2: 3.05754  Sterimol/B3: 4.55055
  Sterimol/B4: 5.4082  Sterimol/L: 18.0088 
 
 Surface and Volume Properties
  Accessible surface: 563.764  Positive charged surface: 290.351  Negative charged surface: 273.413  Volume: 282.875
  Hydrophobic surface: 478.016  Hydrophilic surface: 85.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.