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PUBCHEM-ZINC04765847

 MMsINC code: MMs03168338
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCCCC)CCOC)c1ccccc1
InChI:   InChI=1/C24H32N2O3S/c1-3-4-6-11-22(27)25(15-16-29-2)18-23(28)26-14-12-21-20(13-17-30-21)24(26)19-9-7-5-8-10-19/h5,7-10,13,17,24H,3-4,6,11-12,14-16,18H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -5.14747  SlogP: 4.37297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140965  Sterimol/B1: 3.4139  Sterimol/B2: 4.36923  Sterimol/B3: 5.94066
  Sterimol/B4: 10.2332  Sterimol/L: 17.7075 
 
 Surface and Volume Properties
  Accessible surface: 729.189  Positive charged surface: 531.279  Negative charged surface: 197.91  Volume: 429.5
  Hydrophobic surface: 678.401  Hydrophilic surface: 50.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.