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ENAMINE-ZINC03455648

 MMsINC code: MMs01453769
Type: Neutral
Formula: C17H28N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.495 g/mol  logS: -2.85028  SlogP: -0.44653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359231  Sterimol/B1: 2.19021  Sterimol/B2: 3.18139  Sterimol/B3: 4.2264
  Sterimol/B4: 6.21202  Sterimol/L: 20.502 
 
 Surface and Volume Properties
  Accessible surface: 646.962  Positive charged surface: 441.364  Negative charged surface: 205.597  Volume: 346
  Hydrophobic surface: 420.007  Hydrophilic surface: 226.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01453771
ENAMINE-ZINC03455648


MMs01453770
ENAMINE-ZINC03455648