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CHEMBLOCK-ZINC03623211

 MMsINC code: MMs00538416
Type: Neutral
Formula: C20H25NO4S
SMILES:   S(=O)(=O)(NCC(CC(O)=O)c1ccccc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C20H25NO4S/c1-13-10-14(2)16(4)20(15(13)3)26(24,25)21-12-18(11-19(22)23)17-8-6-5-7-9-17/h5-10,18,21H,11-12H2,1-4H3,(H,22,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=98.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -4.07333  SlogP: 3.45708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162456  Sterimol/B1: 1.969  Sterimol/B2: 3.52819  Sterimol/B3: 5.37616
  Sterimol/B4: 8.60071  Sterimol/L: 14.8222 
 
 Surface and Volume Properties
  Accessible surface: 614.413  Positive charged surface: 350.361  Negative charged surface: 264.052  Volume: 355.75
  Hydrophobic surface: 470.706  Hydrophilic surface: 143.707
 
 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


MMs00538417
CHEMBLOCK-ZINC03623211