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ENAMINE-ZINC03357638

 MMsINC code: MMs01393813
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H19N3OS/c1-21(2)16(17-8-5-11-23-17)12-19-18(22)15-10-9-13-6-3-4-7-14(13)20-15/h3-11,16H,12H2,1-2H3,(H,19,22)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.72054  SlogP: 2.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535877  Sterimol/B1: 2.38304  Sterimol/B2: 2.74285  Sterimol/B3: 4.9866
  Sterimol/B4: 6.29803  Sterimol/L: 17.4947 
 
 Surface and Volume Properties
  Accessible surface: 577.136  Positive charged surface: 368.512  Negative charged surface: 203.725  Volume: 322.75
  Hydrophobic surface: 491.598  Hydrophilic surface: 85.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01393812
ENAMINE-ZINC03357638