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ENAMINE-ZINC05267777

 MMsINC code: MMs01605978
Type: Neutral
Formula: C19H21N4O3S+
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(=O)NC(C)c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C19H20N4O3S/c1-14(15-6-8-17(9-7-15)23-11-10-21-13-23)22-19(24)16-4-3-5-18(12-16)27(25,26)20-2/h3-14,20H,1-2H3,(H,22,24)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -3.7618  SlogP: 1.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689801  Sterimol/B1: 2.19322  Sterimol/B2: 2.58513  Sterimol/B3: 6.08259
  Sterimol/B4: 7.09852  Sterimol/L: 20.4741 
 
 Surface and Volume Properties
  Accessible surface: 661.423  Positive charged surface: 447.804  Negative charged surface: 213.62  Volume: 358.75
  Hydrophobic surface: 400.795  Hydrophilic surface: 260.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01605979
ENAMINE-ZINC05267777