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ENAMINE-ZINC03187901

 MMsINC code: MMs01300045
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1c(cc(cc1C)C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O3S/c1-17-9-11-23(12-10-17)32(30,31)28-16-22-8-6-5-7-21(22)15-24(28)26(29)27-25-19(3)13-18(2)14-20(25)4/h5-14,24H,15-16H2,1-4H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -6.51542  SlogP: 4.94095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146728  Sterimol/B1: 2.51331  Sterimol/B2: 4.12907  Sterimol/B3: 5.12958
  Sterimol/B4: 10.6976  Sterimol/L: 16.739 
 
 Surface and Volume Properties
  Accessible surface: 699.219  Positive charged surface: 411.509  Negative charged surface: 287.71  Volume: 426.5
  Hydrophobic surface: 659.799  Hydrophilic surface: 39.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.