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ENAMINE-ZINC03539125

 MMsINC code: MMs01497955
Type: Ionized
Formula: C17H22N3O4S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H21N3O4S2/c1-24-15-6-4-14(5-7-15)18-16(21)13-19-8-10-20(11-9-19)26(22,23)17-3-2-12-25-17/h2-7,12H,8-11,13H2,1H3,(H,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.512 g/mol  logS: -3.3326  SlogP: 0.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410565  Sterimol/B1: 3.88931  Sterimol/B2: 3.92811  Sterimol/B3: 4.19878
  Sterimol/B4: 5.89857  Sterimol/L: 19.57 
 
 Surface and Volume Properties
  Accessible surface: 656.335  Positive charged surface: 411.549  Negative charged surface: 244.786  Volume: 358.375
  Hydrophobic surface: 521.144  Hydrophilic surface: 135.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01497954
ENAMINE-ZINC03539125