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ENAMINE-ZINC06167942

 MMsINC code: MMs01659213
Type: Neutral
Formula: C21H30N3O3S+
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)c1[nH+]ccn1CCCC
InChI:   InChI=1/C21H29N3O3S/c1-4-5-10-23-11-9-22-21(23)20(25)18-7-6-8-19(13-18)28(26,27)24-14-16(2)12-17(3)15-24/h6-9,11,13,16-17H,4-5,10,12,14-15H2,1-3H3/p+1/t16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -3.8788  SlogP: 3.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676046  Sterimol/B1: 2.46474  Sterimol/B2: 4.38126  Sterimol/B3: 4.50461
  Sterimol/B4: 9.41352  Sterimol/L: 16.687 
 
 Surface and Volume Properties
  Accessible surface: 695.814  Positive charged surface: 506.271  Negative charged surface: 189.543  Volume: 399.375
  Hydrophobic surface: 481.82  Hydrophilic surface: 213.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01659214
ENAMINE-ZINC06167942