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IFLAB-ZINC04569364

 MMsINC code: MMs02059731
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3S/c1-17-7-13-21(14-8-17)29(27,28)25-15-5-6-20(25)16-24-22(26)18-9-11-19(12-10-18)23(2,3)4/h7-14,20H,5-6,15-16H2,1-4H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -6.28479  SlogP: 3.87562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443994  Sterimol/B1: 2.07094  Sterimol/B2: 2.83341  Sterimol/B3: 5.24364
  Sterimol/B4: 10.2686  Sterimol/L: 18.2873 
 
 Surface and Volume Properties
  Accessible surface: 693.461  Positive charged surface: 431.266  Negative charged surface: 262.195  Volume: 410
  Hydrophobic surface: 556.427  Hydrophilic surface: 137.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.