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NCID-ZINC01658745

 MMsINC code: MMs02296549
Type: Ionized
Formula: C6H5N2O3S-
SMILES:   s1ccc(NC(=O)N)c1C(=O)[O-]
InChI:   InChI=1/C6H6N2O3S/c7-6(11)8-3-1-2-12-4(3)5(9)10/h1-2H,(H,9,10)(H3,7,8,11)/p-1

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Potential Energy
Epot(MMFF94)=-21.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -1.5707  SlogP: -0.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40876e-08  Sterimol/B1: 2.18441  Sterimol/B2: 2.18559  Sterimol/B3: 2.42396
  Sterimol/B4: 6.38385  Sterimol/L: 10.4964 
 
 Surface and Volume Properties
  Accessible surface: 332.335  Positive charged surface: 143.165  Negative charged surface: 189.169  Volume: 146.75
  Hydrophobic surface: 136.1  Hydrophilic surface: 196.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02296548
NCID-ZINC01658745