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PUBCHEM-ZINC02020483

 MMsINC code: MMs02855829
Type: Neutral
Formula: C7H6N2O3S
SMILES:   S1(=O)(=O)NC(=O)c2cc(N)ccc12
InChI:   InChI=1/C7H6N2O3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,8H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=8.02444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -1.65334  SlogP: -0.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305268  Sterimol/B1: 2.97609  Sterimol/B2: 3.06557  Sterimol/B3: 3.06658
  Sterimol/B4: 5.60507  Sterimol/L: 10.3293 
 
 Surface and Volume Properties
  Accessible surface: 341.669  Positive charged surface: 164.888  Negative charged surface: 176.781  Volume: 152.25
  Hydrophobic surface: 118.807  Hydrophilic surface: 222.862
 
 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.