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ENAMINE-ZINC02664543

 MMsINC code: MMs01284415
Type: Neutral
Formula: C23H26N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)c1cc
ccc1
InChI:   InChI=1/C23H26N4O5S/c1-17-8-10-18(11-9-17)23(2)21(29)27(22(30)24-23)16-20(28)25-12-14-26(15-13-25)33(31,32)19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,24,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.55 g/mol  logS: -4.52684  SlogP: 1.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685009  Sterimol/B1: 2.32948  Sterimol/B2: 4.19942  Sterimol/B3: 4.22914
  Sterimol/B4: 8.50603  Sterimol/L: 20.0024 
 
 Surface and Volume Properties
  Accessible surface: 728.631  Positive charged surface: 431.866  Negative charged surface: 296.766  Volume: 425.375
  Hydrophobic surface: 552.806  Hydrophilic surface: 175.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.