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PUBCHEM-ZINC06019598

 MMsINC code: MMs03494890
Type: Neutral
Formula: C10H15NO4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(O)C(N)CO
InChI:   InChI=1/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -0.78541  SlogP: -0.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784572  Sterimol/B1: 2.65197  Sterimol/B2: 3.30844  Sterimol/B3: 3.87391
  Sterimol/B4: 4.32195  Sterimol/L: 14.7517 
 
 Surface and Volume Properties
  Accessible surface: 434.233  Positive charged surface: 261.544  Negative charged surface: 172.689  Volume: 218.375
  Hydrophobic surface: 236.542  Hydrophilic surface: 197.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03494891
PUBCHEM-ZINC06019598