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ENAMINE-ZINC06507626

 MMsINC code: MMs01664499
Type: Ionized
Formula: C18H18N3O3S2-
SMILES:   s1c2c(nc1CCC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])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,(H3,19,20,22,23,24)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -4.33744  SlogP: 3.17337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606409  Sterimol/B1: 2.29745  Sterimol/B2: 3.0928  Sterimol/B3: 4.71615
  Sterimol/B4: 8.22523  Sterimol/L: 19.967 
 
 Surface and Volume Properties
  Accessible surface: 657.143  Positive charged surface: 330.986  Negative charged surface: 326.158  Volume: 345.875
  Hydrophobic surface: 474.946  Hydrophilic surface: 182.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01664498
ENAMINE-ZINC06507626