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CHEMBRIDGE-ZINC02897052

 MMsINC code: MMs00738020
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4562 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: 0.0266349  Sterimol/B1: 2.37526  Sterimol/B2: 3.43959  Sterimol/B3: 4.4648
  Sterimol/B4: 4.46874  Sterimol/L: 21.8021 
 
 Surface and Volume Properties
  Accessible surface: 619.354  Positive charged surface: 409.218  Negative charged surface: 210.136  Volume: 321
  Hydrophobic surface: 465.152  Hydrophilic surface: 154.202
 
 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.