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NCID-ZINC01683780

 MMsINC code: MMs02317344
Type: Ionized
Formula: C7H6NO5S-
SMILES:   S(ONC(=O)c1ccccc1)(=O)(=O)[O-]
InChI:   InChI=1/C7H7NO5S/c9-7(8-13-14(10,11)12)6-4-2-1-3-5-6/h1-5H,(H,8,9)(H,10,11,12)/p-1

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Potential Energy
Epot(MMFF94)=44.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.193 g/mol  logS: -1.98956  SlogP: -0.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305911  Sterimol/B1: 2.9482  Sterimol/B2: 2.99582  Sterimol/B3: 3.38192
  Sterimol/B4: 4.67374  Sterimol/L: 12.3848 
 
 Surface and Volume Properties
  Accessible surface: 375.252  Positive charged surface: 127.225  Negative charged surface: 248.028  Volume: 163.625
  Hydrophobic surface: 184.789  Hydrophilic surface: 190.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02317343
NCID-ZINC01683780