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ENAMINE-ZINC06589089

 MMsINC code: MMs01680120
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(CC(=O)NCC(N1CCCCC1)c1occc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H26N2O2S/c26-23(17-28-20-11-10-18-7-2-3-8-19(18)15-20)24-16-21(22-9-6-14-27-22)25-12-4-1-5-13-25/h2-3,6-11,14-15,21H,1,4-5,12-13,16-17H2,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -6.62824  SlogP: 4.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425427  Sterimol/B1: 3.41897  Sterimol/B2: 4.46498  Sterimol/B3: 4.68761
  Sterimol/B4: 5.40257  Sterimol/L: 20.4692 
 
 Surface and Volume Properties
  Accessible surface: 693.045  Positive charged surface: 416.288  Negative charged surface: 265.943  Volume: 389
  Hydrophobic surface: 617.05  Hydrophilic surface: 75.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01680121
ENAMINE-ZINC06589089