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NCID-ZINC01748012

 MMsINC code: MMs02361336
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C9H11NO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)

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Potential Energy
Epot(MMFF94)=12.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.32043  SlogP: 0.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378841  Sterimol/B1: 2.58145  Sterimol/B2: 3.01293  Sterimol/B3: 3.05842
  Sterimol/B4: 5.0784  Sterimol/L: 14.3937 
 
 Surface and Volume Properties
  Accessible surface: 427.497  Positive charged surface: 242.321  Negative charged surface: 185.176  Volume: 194.75
  Hydrophobic surface: 233.69  Hydrophilic surface: 193.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02361337
NCID-ZINC01748012