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PUBCHEM-ZINC01109283

 MMsINC code: MMs02771792
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)CC(=O)N)c1ccc(cc1)C
InChI:   InChI=1/C24H25N3O4S/c1-17-10-12-19(13-11-17)32(30,31)26(16-24(25)29)14-18(28)15-27-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27/h2-13,18,28H,14-16H2,1H3,(H2,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.67331  SlogP: 2.90642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548758  Sterimol/B1: 2.52926  Sterimol/B2: 4.80834  Sterimol/B3: 5.75324
  Sterimol/B4: 7.38307  Sterimol/L: 18.4367 
 
 Surface and Volume Properties
  Accessible surface: 702.319  Positive charged surface: 394.441  Negative charged surface: 296.908  Volume: 419.625
  Hydrophobic surface: 544.557  Hydrophilic surface: 157.762
 
 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.