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ENAMINE-ZINC06590638

 MMsINC code: MMs01681857
Type: Neutral
Formula: C20H22N3O3S2+
SMILES:   S(Cc1ccc(cc1)C(=O)N(C)C1CCS(=O)(=O)C1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-23(16-10-11-28(25,26)13-16)19(24)15-8-6-14(7-9-15)12-27-20-21-17-4-2-3-5-18(17)22-20/h2-9,16H,10-13H2,1H3,(H,21,22)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.67315  SlogP: 2.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250416  Sterimol/B1: 2.6499  Sterimol/B2: 3.76971  Sterimol/B3: 4.37506
  Sterimol/B4: 5.43699  Sterimol/L: 22.0471 
 
 Surface and Volume Properties
  Accessible surface: 678.646  Positive charged surface: 399.065  Negative charged surface: 279.581  Volume: 375.875
  Hydrophobic surface: 468.967  Hydrophilic surface: 209.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01681858
ENAMINE-ZINC06590638