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PUBCHEM-ZINC05491476

 MMsINC code: MMs03285769
Type: Neutral
Formula: C13H10N4OS
SMILES:   S1\C(=C\c2cn[nH]c2-c2ccccc2)\C(=O)N=C1N
InChI:   InChI=1/C13H10N4OS/c14-13-16-12(18)10(19-13)6-9-7-15-17-11(9)8-4-2-1-3-5-8/h1-7H,(H,15,17)(H2,14,16,18)/b10-6+

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Potential Energy
Epot(MMFF94)=53.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -4.12264  SlogP: 2.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377169  Sterimol/B1: 2.61627  Sterimol/B2: 2.71838  Sterimol/B3: 3.41374
  Sterimol/B4: 7.22444  Sterimol/L: 14.6765 
 
 Surface and Volume Properties
  Accessible surface: 465.302  Positive charged surface: 255.038  Negative charged surface: 210.264  Volume: 236.5
  Hydrophobic surface: 230.788  Hydrophilic surface: 234.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.