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NCID-ZINC01571831

 MMsINC code: MMs02231794
Type: Neutral
Formula: C17H17NO4S
SMILES:   S(C(C[N+](=O)[O-])c1ccccc1)c1ccccc1C(OCC)=O
InChI:   InChI=1/C17H17NO4S/c1-2-22-17(19)14-10-6-7-11-15(14)23-16(12-18(20)21)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -5.64383  SlogP: 4.0689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174412  Sterimol/B1: 4.08565  Sterimol/B2: 5.72585  Sterimol/B3: 5.7582
  Sterimol/B4: 5.83126  Sterimol/L: 14.7351 
 
 Surface and Volume Properties
  Accessible surface: 575.269  Positive charged surface: 316.758  Negative charged surface: 258.512  Volume: 303.875
  Hydrophobic surface: 431.61  Hydrophilic surface: 143.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.