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PUBCHEM-ZINC04780504

 MMsINC code: MMs03170469
Type: Neutral
Formula: C24H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1CC(C)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H30N2O2S/c1-16(2)14-22-26(24(28)20-13-9-8-10-17(20)3)21(15-29-22)23(27)25-18(4)19-11-6-5-7-12-19/h5-13,16,18,21-22H,14-15H2,1-4H3,(H,25,27)/t18-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.74749  SlogP: 4.89772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117279  Sterimol/B1: 2.49489  Sterimol/B2: 3.27341  Sterimol/B3: 5.48334
  Sterimol/B4: 8.35457  Sterimol/L: 16.8847 
 
 Surface and Volume Properties
  Accessible surface: 682.769  Positive charged surface: 418.298  Negative charged surface: 264.471  Volume: 412.75
  Hydrophobic surface: 564.497  Hydrophilic surface: 118.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.