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PUBCHEM-ZINC02150303

 MMsINC code: MMs02876991
Type: Neutral
Formula: C23H29NOS
SMILES:   S(C1CCCCC1NC(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H29NOS/c1-23(2,3)18-13-15-19(16-14-18)26-21-12-8-7-11-20(21)24-22(25)17-9-5-4-6-10-17/h4-6,9-10,13-16,20-21H,7-8,11-12H2,1-3H3,(H,24,25)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -7.32225  SlogP: 5.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575583  Sterimol/B1: 3.42968  Sterimol/B2: 3.63844  Sterimol/B3: 3.83693
  Sterimol/B4: 8.59699  Sterimol/L: 18.3207 
 
 Surface and Volume Properties
  Accessible surface: 664.909  Positive charged surface: 414.94  Negative charged surface: 249.97  Volume: 380.875
  Hydrophobic surface: 560.407  Hydrophilic surface: 104.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.