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CHEMDIV-ZINC03045447

 MMsINC code: MMs00907635
Type: Neutral
Formula: C20H21NO5S
SMILES:   S(=O)(=O)(NC(CCc1ccccc1)C)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C20H21NO5S/c1-13(8-9-15-6-4-3-5-7-15)21-27(24,25)16-10-11-18-17(12-16)14(2)19(26-18)20(22)23/h3-7,10-13,21H,8-9H2,1-2H3,(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -5.30933  SlogP: 3.73899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186163  Sterimol/B1: 2.30559  Sterimol/B2: 5.85658  Sterimol/B3: 6.35444
  Sterimol/B4: 7.07907  Sterimol/L: 13.7568 
 
 Surface and Volume Properties
  Accessible surface: 632.632  Positive charged surface: 351.507  Negative charged surface: 277.672  Volume: 352.5
  Hydrophobic surface: 433.443  Hydrophilic surface: 199.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00907636
CHEMDIV-ZINC03045447