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ENAMINE-ZINC06507626

 MMsINC code: MMs01664498
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2c(nc1CCC(=O)NC(C)c1ccc(S(=O)(=O)N)cc1)cccc2
InChI:   InChI=1/C18H19N3O3S2/c1-12(13-6-8-14(9-7-13)26(19,23)24)20-17(22)10-11-18-21-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,20,22)(H2,19,23,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=23.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.31305  SlogP: 2.84917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450266  Sterimol/B1: 2.17189  Sterimol/B2: 2.5999  Sterimol/B3: 5.18601
  Sterimol/B4: 7.78264  Sterimol/L: 20.2573 
 
 Surface and Volume Properties
  Accessible surface: 661.507  Positive charged surface: 359.036  Negative charged surface: 302.471  Volume: 344.625
  Hydrophobic surface: 455.143  Hydrophilic surface: 206.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01664499
ENAMINE-ZINC06507626