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PUBCHEM-ZINC02881816

 MMsINC code: MMs02952609
Type: Neutral
Formula: C25H33N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NC1CCCCC1)C)c1cc(C)c(cc1)C)
C
InChI:   InChI=1/C25H33N3O4S/c1-17-14-15-21(16-18(17)2)28(33(4,31)32)19(3)24(29)27-23-13-9-8-12-22(23)25(30)26-20-10-6-5-7-11-20/h8-9,12-16,19-20H,5-7,10-11H2,1-4H3,(H,26,30)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.622 g/mol  logS: -6.18719  SlogP: 4.15914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677608  Sterimol/B1: 2.60459  Sterimol/B2: 5.51549  Sterimol/B3: 6.08469
  Sterimol/B4: 7.70156  Sterimol/L: 19.7168 
 
 Surface and Volume Properties
  Accessible surface: 771.401  Positive charged surface: 488.62  Negative charged surface: 282.781  Volume: 454.25
  Hydrophobic surface: 660.159  Hydrophilic surface: 111.242
 
 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.