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COMGENEX-ZINC06869138

 MMsINC code: MMs01217550
Type: Neutral
Formula: C21H27N3O4S
SMILES:   s1cccc1C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)C(=O)NC(C)C
InChI:   InChI=1/C21H27N3O4S/c1-13(2)23-21(26)24-8-7-14-10-17(27-3)18(28-4)11-15(14)16(24)12-22-20(25)19-6-5-9-29-19/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,25)(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.95243  SlogP: 3.30797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548349  Sterimol/B1: 2.12282  Sterimol/B2: 2.23249  Sterimol/B3: 4.81707
  Sterimol/B4: 10.5273  Sterimol/L: 17.4925 
 
 Surface and Volume Properties
  Accessible surface: 687.256  Positive charged surface: 478.846  Negative charged surface: 208.409  Volume: 393.75
  Hydrophobic surface: 580.275  Hydrophilic surface: 106.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.