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NCID-ZINC05812807

 MMsINC code: MMs02501785
Type: Ionized
Formula: C11H10NO5S-
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C11H11NO5S/c13-10-7-6-9(11(14)15)12(10)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -2.19289  SlogP: -0.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20872  Sterimol/B1: 2.55897  Sterimol/B2: 4.3139  Sterimol/B3: 4.88656
  Sterimol/B4: 5.43914  Sterimol/L: 11.276 
 
 Surface and Volume Properties
  Accessible surface: 423.037  Positive charged surface: 194.495  Negative charged surface: 228.542  Volume: 219.375
  Hydrophobic surface: 261.966  Hydrophilic surface: 161.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02501784
NCID-ZINC05812807