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NCID-ZINC05757984

 MMsINC code: MMs02494281
Type: Neutral
Formula: C7H8N2O2S
SMILES:   S(=O)(=O)(C(N)=N)c1ccccc1
InChI:   InChI=1/C7H8N2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -2.06085  SlogP: 0.35377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146464  Sterimol/B1: 1.31521  Sterimol/B2: 2.35082  Sterimol/B3: 5.07815
  Sterimol/B4: 5.15455  Sterimol/L: 10.1574 
 
 Surface and Volume Properties
  Accessible surface: 347.314  Positive charged surface: 172.621  Negative charged surface: 174.693  Volume: 154.75
  Hydrophobic surface: 178.364  Hydrophilic surface: 168.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.