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ENAMINE-ZINC00118420

 MMsINC code: MMs01224446
Type: Ionized
Formula: C9H10NO4S-
SMILES:   S(=O)(=O)(NCCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C9H11NO4S/c11-9(12)6-7-10-15(13,14)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-9.56732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -1.36107  SlogP: -0.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191667  Sterimol/B1: 3.01375  Sterimol/B2: 3.23572  Sterimol/B3: 4.64003
  Sterimol/B4: 6.11012  Sterimol/L: 12.0029 
 
 Surface and Volume Properties
  Accessible surface: 409.166  Positive charged surface: 191.478  Negative charged surface: 217.688  Volume: 192.5
  Hydrophobic surface: 225.264  Hydrophilic surface: 183.902
 
 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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Parent related molecule:


MMs01224445
ENAMINE-ZINC00118420