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CHEMDIV-ZINC06867084

 MMsINC code: MMs01048798
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(CC(=O)NCc1ccc(cc1)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C24H29N3O2S/c1-4-26(5-2)24(29)16-27-15-22(20-8-6-7-9-21(20)27)30-17-23(28)25-14-19-12-10-18(3)11-13-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.72558  SlogP: 4.75942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475363  Sterimol/B1: 2.24763  Sterimol/B2: 2.45149  Sterimol/B3: 5.5502
  Sterimol/B4: 10.9918  Sterimol/L: 19.9923 
 
 Surface and Volume Properties
  Accessible surface: 766.69  Positive charged surface: 477.328  Negative charged surface: 283.371  Volume: 427.625
  Hydrophobic surface: 610.603  Hydrophilic surface: 156.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.