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ALFAAESAR-ZINC04806366

 MMsINC code: MMs00025059
Type: Neutral
Formula: C9H13NO4S
SMILES:   S(O)(=O)(=O)CC(O)CNc1ccccc1
InChI:   InChI=1/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -0.99935  SlogP: -0.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372099  Sterimol/B1: 3.20088  Sterimol/B2: 3.34228  Sterimol/B3: 3.47542
  Sterimol/B4: 4.28145  Sterimol/L: 14.8942 
 
 Surface and Volume Properties
  Accessible surface: 433.505  Positive charged surface: 234.298  Negative charged surface: 199.207  Volume: 197.75
  Hydrophobic surface: 260.96  Hydrophilic surface: 172.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00025060
ALFAAESAR-ZINC04806366