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PHARMEK-ZINC01322678

 MMsINC code: MMs02621338
Type: Ionized
Formula: C22H31N2O2S+
SMILES:   S(=O)(=O)(CC[NH+]1CCCCC1c1cccnc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S/c1-22(2,3)19-9-11-20(12-10-19)27(25,26)16-15-24-14-5-4-8-21(24)18-7-6-13-23-17-18/h6-7,9-13,17,21H,4-5,8,14-16H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.568 g/mol  logS: -4.68256  SlogP: 3.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710295  Sterimol/B1: 4.01803  Sterimol/B2: 4.61372  Sterimol/B3: 5.72315
  Sterimol/B4: 6.29367  Sterimol/L: 17.4204 
 
 Surface and Volume Properties
  Accessible surface: 678.103  Positive charged surface: 464.049  Negative charged surface: 214.054  Volume: 395.75
  Hydrophobic surface: 548.362  Hydrophilic surface: 129.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02621337
PHARMEK-ZINC01322678