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ENAMINE-ZINC04218560

 MMsINC code: MMs01535531
Type: Ionized
Formula: C9H11N2O4S-
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([nH]c1)C(=O)[O-]
InChI:   InChI=1/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=4.97401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.67681  SlogP: -0.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22845  Sterimol/B1: 3.80162  Sterimol/B2: 3.84731  Sterimol/B3: 4.51523
  Sterimol/B4: 4.85775  Sterimol/L: 11.8744 
 
 Surface and Volume Properties
  Accessible surface: 406.582  Positive charged surface: 222.17  Negative charged surface: 184.412  Volume: 199.375
  Hydrophobic surface: 201.582  Hydrophilic surface: 205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01535530
ENAMINE-ZINC04218560