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ENAMINE-ZINC03425975

 MMsINC code: MMs01434479
Type: Neutral
Formula: C19H23N4O3S2+
SMILES:   s1c2nc(nc(NS(=O)(=O)c3ccccc3)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C19H22N4O3S2/c1-13-14(2)27-19-17(13)18(22-28(24,25)15-6-4-3-5-7-15)20-16(21-19)12-23-8-10-26-11-9-23/h3-7H,8-12H2,1-2H3,(H,20,21,22)/p+1

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Potential Energy
Epot(MMFF94)=45.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -4.96999  SlogP: 1.79044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121266  Sterimol/B1: 3.63195  Sterimol/B2: 4.79611  Sterimol/B3: 4.8099
  Sterimol/B4: 5.83569  Sterimol/L: 15.4904 
 
 Surface and Volume Properties
  Accessible surface: 602.715  Positive charged surface: 374.368  Negative charged surface: 224.811  Volume: 378.625
  Hydrophobic surface: 473.909  Hydrophilic surface: 128.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01434480
ENAMINE-ZINC03425975