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ENAMINE-ZINC05602402

 MMsINC code: MMs01626367
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(N2CCN(CC2)C)cc1C
InChI:   InChI=1/C16H21N3O2S2/c1-13-12-14(19-9-7-18(2)8-10-19)5-6-15(13)17-23(20,21)16-4-3-11-22-16/h3-6,11-12,17H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -3.14634  SlogP: 2.60912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140481  Sterimol/B1: 2.46126  Sterimol/B2: 2.54049  Sterimol/B3: 6.01488
  Sterimol/B4: 8.2875  Sterimol/L: 15.3776 
 
 Surface and Volume Properties
  Accessible surface: 568.935  Positive charged surface: 365.984  Negative charged surface: 202.951  Volume: 318.875
  Hydrophobic surface: 478.673  Hydrophilic surface: 90.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01626368
ENAMINE-ZINC05602402