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ENAMINE-ZINC03572168

 MMsINC code: MMs01514363
Type: Ionized
Formula: C18H28N3O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NN\C\2=C/CCCCCCCCCC/2)cc1
InChI:   InChI=1/C18H28N3O2S/c19-24(22,23)18-14-12-17(13-15-18)21-20-16-10-8-6-4-2-1-3-5-7-9-11-16/h10,12-15,20-21H,1-9,11H2,(H-,19,22,23)/q-1/b16-10+

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Potential Energy
Epot(MMFF94)=57.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -5.24042  SlogP: 4.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895686  Sterimol/B1: 2.56222  Sterimol/B2: 5.05236  Sterimol/B3: 5.29375
  Sterimol/B4: 5.68523  Sterimol/L: 17.3181 
 
 Surface and Volume Properties
  Accessible surface: 619.242  Positive charged surface: 389.693  Negative charged surface: 229.549  Volume: 351.625
  Hydrophobic surface: 476.239  Hydrophilic surface: 143.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01514362
ENAMINE-ZINC03572168