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CHEMDIV-ZINC03040598

 MMsINC code: MMs00906927
Type: Neutral
Formula: C24H26N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)Cc1ccccc1
InChI:   InChI=1/C24H26N2O2S/c27-23-17-29-22-12-11-20(24(28)25-14-13-18-7-3-1-4-8-18)15-21(22)26(23)16-19-9-5-2-6-10-19/h2,5-7,9-12,15H,1,3-4,8,13-14,16-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -6.5326  SlogP: 5.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474997  Sterimol/B1: 2.31405  Sterimol/B2: 2.97431  Sterimol/B3: 4.84996
  Sterimol/B4: 8.84113  Sterimol/L: 19.037 
 
 Surface and Volume Properties
  Accessible surface: 695.43  Positive charged surface: 432.161  Negative charged surface: 263.269  Volume: 396.625
  Hydrophobic surface: 566.164  Hydrophilic surface: 129.266
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.