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CHEMDIV-ZINC06899508

 MMsINC code: MMs01058164
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(cc1C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C24H29N3O2S/c1-17-7-10-24(18(2)15-17)26-11-13-27(14-12-26)30(28,29)19-8-9-23-21(16-19)20-5-3-4-6-22(20)25-23/h7-10,15-16,25H,3-6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.18213  SlogP: 4.17438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124271  Sterimol/B1: 2.12254  Sterimol/B2: 4.34212  Sterimol/B3: 4.8929
  Sterimol/B4: 10.5975  Sterimol/L: 16.3277 
 
 Surface and Volume Properties
  Accessible surface: 689.453  Positive charged surface: 470.353  Negative charged surface: 215.113  Volume: 410.5
  Hydrophobic surface: 593.652  Hydrophilic surface: 95.801
 
 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.