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ENAMINE-ZINC03341578

 MMsINC code: MMs01383418
Type: Neutral
Formula: C17H22N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C[NH2+]C(C(=O)NCc1ccccc1)C
InChI:   InChI=1/C17H21N3O3S/c1-13(17(21)20-12-14-5-3-2-4-6-14)19-11-15-7-9-16(10-8-15)24(18,22)23/h2-10,13,19H,11-12H2,1H3,(H,20,21)(H2,18,22,23)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -3.59528  SlogP: 0.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371343  Sterimol/B1: 2.08289  Sterimol/B2: 3.10256  Sterimol/B3: 3.95217
  Sterimol/B4: 5.89965  Sterimol/L: 20.5715 
 
 Surface and Volume Properties
  Accessible surface: 637.77  Positive charged surface: 368.379  Negative charged surface: 269.391  Volume: 329.25
  Hydrophobic surface: 421.154  Hydrophilic surface: 216.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01383420
ENAMINE-ZINC03341578


MMs01383419
ENAMINE-ZINC03341578