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NCID-ZINC01757918

 MMsINC code: MMs02365657
Type: Ionized
Formula: C7H7N2O4S-
SMILES:   S(CC=1NC(=O)NC(=O)C=1)CC(=O)[O-]
InChI:   InChI=1/C7H8N2O4S/c10-5-1-4(8-7(13)9-5)2-14-3-6(11)12/h1H,2-3H2,(H,11,12)(H2,8,9,10,13)/p-1

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Potential Energy
Epot(MMFF94)=-6.69425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -1.96002  SlogP: -1.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047538  Sterimol/B1: 2.52713  Sterimol/B2: 3.07255  Sterimol/B3: 3.09416
  Sterimol/B4: 5.57346  Sterimol/L: 12.6682 
 
 Surface and Volume Properties
  Accessible surface: 394.492  Positive charged surface: 183.66  Negative charged surface: 210.832  Volume: 171.375
  Hydrophobic surface: 103.244  Hydrophilic surface: 291.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02365656
NCID-ZINC01757918