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PUBCHEM-ZINC05783419

 MMsINC code: MMs03384290
Type: Neutral
Formula: C24H21NO4S
SMILES:   S1c2c(NC(=CC1c1cccc(CC=C)c1O)C=1C(OC(=CC=1O)C)=O)cccc2
InChI:   InChI=1/C24H21NO4S/c1-3-7-15-8-6-9-16(23(15)27)21-13-18(22-19(26)12-14(2)29-24(22)28)25-17-10-4-5-11-20(17)30-21/h3-6,8-13,21,25-27H,1,7H2,2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=143.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -7.1325  SlogP: 5.63167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143836  Sterimol/B1: 1.969  Sterimol/B2: 4.29239  Sterimol/B3: 4.46291
  Sterimol/B4: 12.3741  Sterimol/L: 15.6979 
 
 Surface and Volume Properties
  Accessible surface: 681.149  Positive charged surface: 390.307  Negative charged surface: 290.842  Volume: 391.375
  Hydrophobic surface: 486.128  Hydrophilic surface: 195.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.