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ENAMINE-ZINC05674294

 MMsINC code: MMs01631690
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)C1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H22N4O3S/c1-23-20(26)15-6-3-2-5-14(15)18(22-23)19(25)21-13-16(17-7-4-12-28-17)24-8-10-27-11-9-24/h2-7,12,16H,8-11,13H2,1H3,(H,21,25)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.99758  SlogP: 0.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151767  Sterimol/B1: 2.17574  Sterimol/B2: 4.20641  Sterimol/B3: 5.54545
  Sterimol/B4: 8.80477  Sterimol/L: 16.4747 
 
 Surface and Volume Properties
  Accessible surface: 643.901  Positive charged surface: 442.118  Negative charged surface: 201.783  Volume: 372.75
  Hydrophobic surface: 550.941  Hydrophilic surface: 92.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01631691
ENAMINE-ZINC05674294