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CHEMDIV-ZINC02923178

 MMsINC code: MMs00891730
Type: Neutral
Formula: C24H29N3O4S
SMILES:   S(=O)(=O)(N(CCCC)CC)c1cc2c(NC(=O)C=C2C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C24H29N3O4S/c1-3-5-15-27(4-2)32(30,31)19-11-12-22-20(16-19)21(17-23(28)26-22)24(29)25-14-13-18-9-7-6-8-10-18/h6-12,16-17H,3-5,13-15H2,1-2H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.579 g/mol  logS: -5.51169  SlogP: 3.19167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968292  Sterimol/B1: 2.28733  Sterimol/B2: 3.0011  Sterimol/B3: 7.09826
  Sterimol/B4: 9.73292  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 731.821  Positive charged surface: 435.394  Negative charged surface: 296.427  Volume: 434.5
  Hydrophobic surface: 539.701  Hydrophilic surface: 192.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.