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ENAMINE-ZINC05936989

 MMsINC code: MMs01646033
Type: Neutral
Formula: C20H28N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C20H27N3O3S2/c1-17(9-10-18-6-3-2-4-7-18)21-19(24)16-22-11-13-23(14-12-22)28(25,26)20-8-5-15-27-20/h2-8,15,17H,9-14,16H2,1H3,(H,21,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -3.81671  SlogP: 0.77477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549565  Sterimol/B1: 2.10451  Sterimol/B2: 3.65864  Sterimol/B3: 4.2152
  Sterimol/B4: 8.39173  Sterimol/L: 20.9118 
 
 Surface and Volume Properties
  Accessible surface: 719.85  Positive charged surface: 441.298  Negative charged surface: 278.552  Volume: 402.625
  Hydrophobic surface: 593.998  Hydrophilic surface: 125.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01646034
ENAMINE-ZINC05936989