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PUBCHEM-ZINC05687945

 MMsINC code: MMs03348803
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S=C(Nc1ccc(O)cc1)N=Nc1c2c([nH]c1O)cccc2
InChI:   InChI=1/C15H12N4O2S/c20-10-7-5-9(6-8-10)16-15(22)19-18-13-11-3-1-2-4-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)/b19-18+

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Potential Energy
Epot(MMFF94)=115.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -4.61843  SlogP: 4.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158389  Sterimol/B1: 2.52787  Sterimol/B2: 2.62909  Sterimol/B3: 3.12709
  Sterimol/B4: 6.61006  Sterimol/L: 18.0462 
 
 Surface and Volume Properties
  Accessible surface: 541.104  Positive charged surface: 288.582  Negative charged surface: 246.813  Volume: 276.125
  Hydrophobic surface: 338.331  Hydrophilic surface: 202.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.