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PUBCHEM-ZINC05328370

 MMsINC code: MMs03240643
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S1C2C(N=C1N=Nc1ccc(N(C)C)cc1C(O)=O)=CC=C=C2
InChI:   InChI=1/C16H14N4O2S/c1-20(2)10-7-8-12(11(9-10)15(21)22)18-19-16-17-13-5-3-4-6-14(13)23-16/h3,5-9,14H,1-2H3,(H,21,22)/b19-18+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=150.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -4.14237  SlogP: 3.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136148  Sterimol/B1: 2.81897  Sterimol/B2: 2.86656  Sterimol/B3: 3.11238
  Sterimol/B4: 7.3928  Sterimol/L: 17.0183 
 
 Surface and Volume Properties
  Accessible surface: 571.508  Positive charged surface: 348.832  Negative charged surface: 222.676  Volume: 295.875
  Hydrophobic surface: 395.47  Hydrophilic surface: 176.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03240644
PUBCHEM-ZINC05328370