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PUBCHEM-ZINC05727908

 MMsINC code: MMs03361111
Type: Ionized
Formula: C17H20NO5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])CC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C17H21NO5S/c1-16(2)12-7-8-17(16,14(19)9-12)10-24(22,23)18-13-5-3-11(4-6-13)15(20)21/h3-6,12,18H,7-10H2,1-2H3,(H,20,21)/p-1/t12-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.415 g/mol  logS: -3.62023  SlogP: 1.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175129  Sterimol/B1: 2.45015  Sterimol/B2: 2.61796  Sterimol/B3: 4.92394
  Sterimol/B4: 7.04577  Sterimol/L: 14.2666 
 
 Surface and Volume Properties
  Accessible surface: 541.744  Positive charged surface: 288.772  Negative charged surface: 252.972  Volume: 312.25
  Hydrophobic surface: 327.058  Hydrophilic surface: 214.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03361110
PUBCHEM-ZINC05727908