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NCID-ZINC01564415

 MMsINC code: MMs02226070
Type: Ionized
Formula: C8H4NO3S-
SMILES:   s1c2c(cc1)C(=O)NC(=C2)C(=O)[O-]
InChI:   InChI=1/C8H5NO3S/c10-7-4-1-2-13-6(4)3-5(9-7)8(11)12/h1-3H,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=24.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -2.28774  SlogP: -0.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.64471e-08  Sterimol/B1: 2.18397  Sterimol/B2: 2.18603  Sterimol/B3: 3.99719
  Sterimol/B4: 4.67382  Sterimol/L: 11.2564 
 
 Surface and Volume Properties
  Accessible surface: 338.725  Positive charged surface: 115.168  Negative charged surface: 223.557  Volume: 156.5
  Hydrophobic surface: 178.712  Hydrophilic surface: 160.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02226069
NCID-ZINC01564415