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PUBCHEM-ZINC00582515

 MMsINC code: MMs02710055
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C16H17NO4S/c1-11-4-8-14(9-5-11)17-22(19,20)15-10-13(16(18)21-3)7-6-12(15)2/h4-10,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.06284  SlogP: 2.89084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123648  Sterimol/B1: 2.19522  Sterimol/B2: 2.99277  Sterimol/B3: 5.21614
  Sterimol/B4: 9.13252  Sterimol/L: 14.1452 
 
 Surface and Volume Properties
  Accessible surface: 536.244  Positive charged surface: 311.966  Negative charged surface: 224.278  Volume: 289
  Hydrophobic surface: 425.129  Hydrophilic surface: 111.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.