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ENAMINE-ZINC03231470

 MMsINC code: MMs01319341
Type: Neutral
Formula: C23H30N2O2S
SMILES:   S(CC(=O)NC(C(N1CCOCC1)c1ccccc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H30N2O2S/c1-17-9-10-18(2)21(15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -5.49772  SlogP: 4.06924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920241  Sterimol/B1: 2.78671  Sterimol/B2: 3.5256  Sterimol/B3: 6.57971
  Sterimol/B4: 7.08019  Sterimol/L: 18.3914 
 
 Surface and Volume Properties
  Accessible surface: 699.091  Positive charged surface: 468.9  Negative charged surface: 230.19  Volume: 401.625
  Hydrophobic surface: 609.424  Hydrophilic surface: 89.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01319342
ENAMINE-ZINC03231470