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PUBCHEM-ZINC06025820

 MMsINC code: MMs03500792
Type: Neutral
Formula: C7H6N2O3S
SMILES:   S(O)(=O)(=O)c1n2c(C=CC=C2)cn1
InChI:   InChI=1/C7H6N2O3S/c10-13(11,12)7-8-5-6-3-1-2-4-9(6)7/h1-5H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=29.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -1.58863  SlogP: 0.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318325  Sterimol/B1: 2.40654  Sterimol/B2: 3.39242  Sterimol/B3: 3.57214
  Sterimol/B4: 5.15447  Sterimol/L: 11.2595 
 
 Surface and Volume Properties
  Accessible surface: 349.873  Positive charged surface: 165.497  Negative charged surface: 184.376  Volume: 152.375
  Hydrophobic surface: 213.368  Hydrophilic surface: 136.505
 
 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


MMs03500793
PUBCHEM-ZINC06025820