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ENAMINE-ZINC04264416

 MMsINC code: MMs01537598
Type: Tautomer
Formula: C22H25N3O3S
SMILES:   S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C22H25N3O3S/c1-14(2)12-25-18-7-5-4-6-17(18)24-22(25)29-15(3)21(26)23-11-16-8-9-19-20(10-16)28-13-27-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.27526  SlogP: 4.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699124  Sterimol/B1: 2.93424  Sterimol/B2: 3.49938  Sterimol/B3: 5.48721
  Sterimol/B4: 8.77546  Sterimol/L: 19.1828 
 
 Surface and Volume Properties
  Accessible surface: 702.398  Positive charged surface: 455.668  Negative charged surface: 246.73  Volume: 393
  Hydrophobic surface: 518.57  Hydrophilic surface: 183.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01537597
ENAMINE-ZINC04264416