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CHEMDIV-ZINC02954204

 MMsINC code: MMs00897787
Type: Neutral
Formula: C24H36N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(C)(C)C)C(CC)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C24H36N2O2S/c1-5-19(23(28)25-18-11-9-7-6-8-10-12-18)26-20-15-17(24(2,3)4)13-14-21(20)29-16-22(26)27/h13-15,18-19H,5-12,16H2,1-4H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.63 g/mol  logS: -7.87393  SlogP: 5.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135653  Sterimol/B1: 2.49656  Sterimol/B2: 4.79622  Sterimol/B3: 6.48826
  Sterimol/B4: 7.55201  Sterimol/L: 16.7417 
 
 Surface and Volume Properties
  Accessible surface: 678.265  Positive charged surface: 458.217  Negative charged surface: 220.049  Volume: 421.25
  Hydrophobic surface: 532.286  Hydrophilic surface: 145.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.