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IBS-ZINC02149674

 MMsINC code: MMs01795666
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6S/c1-14-7-9-18(10-8-14)31(27,28)24-13-5-6-21(25)29-20-12-11-19-15(2)16(3)23(26)30-22(19)17(20)4/h7-12,24H,5-6,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=83.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -5.81491  SlogP: 3.67994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365904  Sterimol/B1: 2.32772  Sterimol/B2: 2.87875  Sterimol/B3: 5.29905
  Sterimol/B4: 7.04577  Sterimol/L: 22.6238 
 
 Surface and Volume Properties
  Accessible surface: 729.093  Positive charged surface: 423.804  Negative charged surface: 305.289  Volume: 405.5
  Hydrophobic surface: 567.735  Hydrophilic surface: 161.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.