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CHEMBRIDGE-ZINC03897389

 MMsINC code: MMs00756883
Type: Neutral
Formula: C17H21NO4S
SMILES:   S\1CC(NC(=O)c2ccccc2)C(O)/C/1=C\CCCC(OC)=O
InChI:   InChI=1/C17H21NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13,16,20H,5-6,10-11H2,1H3,(H,18,21)/b14-9+/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.424 g/mol  logS: -3.41434  SlogP: 2.1199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049557  Sterimol/B1: 2.44447  Sterimol/B2: 2.72654  Sterimol/B3: 4.47116
  Sterimol/B4: 7.93005  Sterimol/L: 19.2522 
 
 Surface and Volume Properties
  Accessible surface: 616.233  Positive charged surface: 393.319  Negative charged surface: 222.914  Volume: 317.625
  Hydrophobic surface: 455.188  Hydrophilic surface: 161.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.