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NCID-ZINC01603682

 MMsINC code: MMs02256321
Type: Ionized
Formula: C5H6NO3S2-
SMILES:   s1cccc1C(S(=O)(=O)[O-])N
InChI:   InChI=1/C5H7NO3S2/c6-5(11(7,8)9)4-2-1-3-10-4/h1-3,5H,6H2,(H,7,8,9)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: -0.82927  SlogP: 0.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192691  Sterimol/B1: 2.72335  Sterimol/B2: 3.80285  Sterimol/B3: 3.93585
  Sterimol/B4: 4.20973  Sterimol/L: 10.1911 
 
 Surface and Volume Properties
  Accessible surface: 333.507  Positive charged surface: 126.447  Negative charged surface: 207.06  Volume: 145.875
  Hydrophobic surface: 172.549  Hydrophilic surface: 160.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02256320
NCID-ZINC01603682