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OTAVA-ZINC02840679

 MMsINC code: MMs02580119
Type: Ionized
Formula: C10H12NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C10H13NO4S/c1-7-3-4-9(8(2)5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=23.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -2.11354  SlogP: -0.66836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249225  Sterimol/B1: 3.25927  Sterimol/B2: 3.94291  Sterimol/B3: 4.72351
  Sterimol/B4: 5.23723  Sterimol/L: 11.2588 
 
 Surface and Volume Properties
  Accessible surface: 410.448  Positive charged surface: 204.77  Negative charged surface: 205.678  Volume: 209
  Hydrophobic surface: 259.971  Hydrophilic surface: 150.477
 
 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:


MMs02580118
OTAVA-ZINC02840679