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IFLAB-ZINC04519549

 MMsINC code: MMs02058672
Type: Neutral
Formula: C21H21NO4S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(OCc1ccccc1)=O
InChI:   InChI=1/C21H21NO4S2/c1-16-9-11-18(12-10-16)28(24,25)20(19-8-5-13-27-19)14-22-21(23)26-15-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -5.59135  SlogP: 4.85982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511458  Sterimol/B1: 2.27756  Sterimol/B2: 3.4053  Sterimol/B3: 4.38422
  Sterimol/B4: 8.85201  Sterimol/L: 18.9056 
 
 Surface and Volume Properties
  Accessible surface: 684.286  Positive charged surface: 371.269  Negative charged surface: 313.017  Volume: 378.25
  Hydrophobic surface: 579.984  Hydrophilic surface: 104.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.