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CHEMDIV-ZINC06809569

 MMsINC code: MMs01037183
Type: Ionized
Formula: C23H29N2O2S+
SMILES:   S(=O)(=O)(NC1CCCCC1[NH+]1CCC(=CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H28N2O2S/c26-28(27,21-11-5-2-6-12-21)24-22-13-7-8-14-23(22)25-17-15-20(16-18-25)19-9-3-1-4-10-19/h1-6,9-12,15,22-24H,7-8,13-14,16-18H2/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -4.36635  SlogP: 2.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136513  Sterimol/B1: 3.61589  Sterimol/B2: 3.93022  Sterimol/B3: 4.1811
  Sterimol/B4: 6.38962  Sterimol/L: 16.5083 
 
 Surface and Volume Properties
  Accessible surface: 599.859  Positive charged surface: 392.593  Negative charged surface: 207.266  Volume: 396.75
  Hydrophobic surface: 520.95  Hydrophilic surface: 78.909
 
 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:


MMs01037182
CHEMDIV-ZINC06809569