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PUBCHEM-ZINC04168094

 MMsINC code: MMs03095601
Type: Neutral
Formula: C17H19NO5S
SMILES:   S(=O)(=O)(N(OCc1ccccc1)C(C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO5S/c1-13-8-10-16(11-9-13)24(21,22)18(14(2)17(19)20)23-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.407 g/mol  logS: -3.9363  SlogP: 2.85702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131451  Sterimol/B1: 3.27943  Sterimol/B2: 3.34393  Sterimol/B3: 5.35338
  Sterimol/B4: 7.85267  Sterimol/L: 15.052 
 
 Surface and Volume Properties
  Accessible surface: 574.538  Positive charged surface: 307.407  Negative charged surface: 267.131  Volume: 318
  Hydrophobic surface: 429.072  Hydrophilic surface: 145.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03095602
PUBCHEM-ZINC04168094