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CHEMDIV-ZINC03615584

 MMsINC code: MMs00911387
Type: Neutral
Formula: C24H26N2O2S
SMILES:   s1cccc1CC(=O)NC(C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O2S/c1-16(2)18-10-12-20(13-11-18)25-24(28)23(19-8-6-17(3)7-9-19)26-22(27)15-21-5-4-14-29-21/h4-14,16,23H,15H2,1-3H3,(H,25,28)(H,26,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -7.14176  SlogP: 5.31409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546029  Sterimol/B1: 2.10279  Sterimol/B2: 3.35202  Sterimol/B3: 4.16049
  Sterimol/B4: 11.6089  Sterimol/L: 19.7585 
 
 Surface and Volume Properties
  Accessible surface: 736.776  Positive charged surface: 431.142  Negative charged surface: 305.634  Volume: 405.875
  Hydrophobic surface: 637.56  Hydrophilic surface: 99.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.