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ENAMINE-ZINC03382169

 MMsINC code: MMs01407636
Type: Neutral
Formula: C19H22N5O3S2+
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1[nH+]c(cn1N)-c1ccccc1
InChI:   InChI=1/C19H21N5O3S2/c1-23(2)29(26,27)16-10-8-15(9-11-16)21-18(25)13-28-19-22-17(12-24(19)20)14-6-4-3-5-7-14/h3-12H,13,20H2,1-2H3,(H,21,25)/p+1

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Potential Energy
Epot(MMFF94)=64.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.549 g/mol  logS: -5.87295  SlogP: 1.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194745  Sterimol/B1: 2.61579  Sterimol/B2: 3.32102  Sterimol/B3: 4.7856
  Sterimol/B4: 6.66809  Sterimol/L: 21.8136 
 
 Surface and Volume Properties
  Accessible surface: 713.017  Positive charged surface: 449.792  Negative charged surface: 263.225  Volume: 390.375
  Hydrophobic surface: 472.152  Hydrophilic surface: 240.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01407637
ENAMINE-ZINC03382169