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PUBCHEM-ZINC05593646

 MMsINC code: MMs03317409
Type: Neutral
Formula: C9H7N3O2S
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N=C1NO
InChI:   InChI=1/C9H7N3O2S/c13-8-7(15-9(11-8)12-14)4-6-2-1-3-10-5-6/h1-5,14H,(H,11,12,13)/b7-4-

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Potential Energy
Epot(MMFF94)=86.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.24 g/mol  logS: -1.83667  SlogP: 1.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00922276  Sterimol/B1: 2.16028  Sterimol/B2: 2.53606  Sterimol/B3: 2.69099
  Sterimol/B4: 6.36556  Sterimol/L: 13.5198 
 
 Surface and Volume Properties
  Accessible surface: 400.694  Positive charged surface: 235.777  Negative charged surface: 164.917  Volume: 185
  Hydrophobic surface: 182.884  Hydrophilic surface: 217.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.