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CHEMDIV-ZINC06748863

 MMsINC code: MMs01011243
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1C)C)C(=O)NCCCOC(C)C
InChI:   InChI=1/C24H27N3O2S/c1-15(2)29-11-5-10-25-23(28)18-7-9-21-22(13-18)30-24-26-20(14-27(21)24)19-8-6-16(3)12-17(19)4/h6-9,12-15H,5,10-11H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -7.40074  SlogP: 5.16564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162404  Sterimol/B1: 2.25015  Sterimol/B2: 3.17631  Sterimol/B3: 3.51387
  Sterimol/B4: 7.85447  Sterimol/L: 25.0153 
 
 Surface and Volume Properties
  Accessible surface: 764.935  Positive charged surface: 464.104  Negative charged surface: 300.831  Volume: 415.25
  Hydrophobic surface: 638.997  Hydrophilic surface: 125.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.