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ENAMINE-ZINC03556892

 MMsINC code: MMs01506879
Type: Neutral
Formula: C26H30N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c(ccc1)cccc2)c1c(C)c(cc(C)c1C)
C
InChI:   InChI=1/C26H30N2O3S/c1-18-16-19(2)21(4)26(20(18)3)32(30,31)28-14-12-27(13-15-28)25(29)17-23-10-7-9-22-8-5-6-11-24(22)23/h5-11,16H,12-15,17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.603 g/mol  logS: -6.48989  SlogP: 4.14905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916946  Sterimol/B1: 2.91548  Sterimol/B2: 3.14688  Sterimol/B3: 6.57176
  Sterimol/B4: 6.66  Sterimol/L: 19.2809 
 
 Surface and Volume Properties
  Accessible surface: 709.05  Positive charged surface: 424.958  Negative charged surface: 275.789  Volume: 432.25
  Hydrophobic surface: 645.563  Hydrophilic surface: 63.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.