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ENAMINE-ZINC05867215

 MMsINC code: MMs01643818
Type: Neutral
Formula: C16H24N3O3S2+
SMILES:   S(CCC(C)C)c1[nH+]c2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1
InChI:   InChI=1/C16H23N3O3S2/c1-12(2)5-10-23-16-17-14-4-3-13(11-15(14)18-16)24(20,21)19-6-8-22-9-7-19/h3-4,11-12H,5-10H2,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.518 g/mol  logS: -5.16779  SlogP: 2.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566571  Sterimol/B1: 3.26051  Sterimol/B2: 4.01621  Sterimol/B3: 4.68777
  Sterimol/B4: 5.48147  Sterimol/L: 18.4068 
 
 Surface and Volume Properties
  Accessible surface: 622.314  Positive charged surface: 434.137  Negative charged surface: 188.177  Volume: 339.875
  Hydrophobic surface: 401.098  Hydrophilic surface: 221.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01643819
ENAMINE-ZINC05867215