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IFLAB-ZINC04139304

 MMsINC code: MMs02021568
Type: Ionized
Formula: C22H31N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C22H30N2O2S/c1-16(20(19-6-5-15-27-19)24-11-13-26-14-12-24)23-21(25)17-7-9-18(10-8-17)22(2,3)4/h5-10,15-16,20H,11-14H2,1-4H3,(H,23,25)/p+1/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.568 g/mol  logS: -5.61735  SlogP: 2.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771026  Sterimol/B1: 2.1917  Sterimol/B2: 3.90401  Sterimol/B3: 6.29785
  Sterimol/B4: 6.86195  Sterimol/L: 17.7918 
 
 Surface and Volume Properties
  Accessible surface: 667.666  Positive charged surface: 457.109  Negative charged surface: 210.557  Volume: 399.125
  Hydrophobic surface: 547.727  Hydrophilic surface: 119.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02021567
IFLAB-ZINC04139304