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ENAMINE-ZINC03204365

 MMsINC code: MMs01305343
Type: Neutral
Formula: C23H30N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H30N2O4S/c1-16-14-25(15-17(2)29-16)30(27,28)21-12-6-18(7-13-21)22(26)24-20-10-8-19(9-11-20)23(3,4)5/h6-13,16-17H,14-15H2,1-5H3,(H,24,26)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.569 g/mol  logS: -6.23391  SlogP: 4.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584102  Sterimol/B1: 2.13373  Sterimol/B2: 4.38199  Sterimol/B3: 4.59575
  Sterimol/B4: 7.91792  Sterimol/L: 19.3048 
 
 Surface and Volume Properties
  Accessible surface: 696.57  Positive charged surface: 436.617  Negative charged surface: 259.952  Volume: 412.25
  Hydrophobic surface: 502.619  Hydrophilic surface: 193.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.