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CHEMDIV-ZINC03006122

 MMsINC code: MMs00900869
Type: Ionized
Formula: C19H31N2O3S+
SMILES:   S(=O)(=O)(Cc1ccccc1C)CCC(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C19H30N2O3S/c1-16-7-3-4-9-18(16)15-25(23,24)14-10-19(22)20-11-13-21-12-6-5-8-17(21)2/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.534 g/mol  logS: -2.95288  SlogP: 1.13982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260754  Sterimol/B1: 2.48769  Sterimol/B2: 2.78853  Sterimol/B3: 3.96733
  Sterimol/B4: 6.40193  Sterimol/L: 21.4565 
 
 Surface and Volume Properties
  Accessible surface: 671.469  Positive charged surface: 472.924  Negative charged surface: 198.545  Volume: 370.875
  Hydrophobic surface: 544.974  Hydrophilic surface: 126.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00900868
CHEMDIV-ZINC03006122