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PUBCHEM-ZINC00900942

 MMsINC code: MMs02742243
Type: Neutral
Formula: C24H29N3O5S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)c
c1
InChI:   InChI=1/C24H29N3O5S/c1-5-16(4)26-33(30,31)20-12-9-18(10-13-20)25-23(28)21-14-17-8-11-19(27(6-2)7-3)15-22(17)32-24(21)29/h8-16,26H,5-7H2,1-4H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.578 g/mol  logS: -6.05302  SlogP: 3.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310379  Sterimol/B1: 2.30293  Sterimol/B2: 2.91045  Sterimol/B3: 5.43321
  Sterimol/B4: 6.22257  Sterimol/L: 21.4703 
 
 Surface and Volume Properties
  Accessible surface: 752.397  Positive charged surface: 459.475  Negative charged surface: 292.922  Volume: 441.375
  Hydrophobic surface: 494.346  Hydrophilic surface: 258.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.