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KEYORGANICS-ZINC01395052

 MMsINC code: MMs02102489
Type: Neutral
Formula: C9H8N4O2S
SMILES:   S1\C(=C/c2occc2)\C(=O)N=C1NC(N)=N
InChI:   InChI=1/C9H8N4O2S/c10-8(11)13-9-12-7(14)6(16-9)4-5-2-1-3-15-5/h1-4H,(H4,10,11,12,13,14)/b6-4-

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Potential Energy
Epot(MMFF94)=-7.28904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.255 g/mol  logS: -3.47228  SlogP: 0.73297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002167  Sterimol/B1: 2.13736  Sterimol/B2: 2.24829  Sterimol/B3: 3.49889
  Sterimol/B4: 5.35511  Sterimol/L: 14.541 
 
 Surface and Volume Properties
  Accessible surface: 429.436  Positive charged surface: 228.595  Negative charged surface: 200.84  Volume: 198.5
  Hydrophobic surface: 186.07  Hydrophilic surface: 243.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02102490
KEYORGANICS-ZINC01395052