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PUBCHEM-ZINC05140664

 MMsINC code: MMs03212381
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S(=O)(=O)(NCC(OC)=N)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C15H19N3O3S/c1-18(2)13-8-4-7-12-11(13)6-5-9-14(12)22(19,20)17-10-15(16)21-3/h4-9,16-17H,10H2,1-3H3/b16-15-

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Potential Energy
Epot(MMFF94)=105.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.63708  SlogP: 1.80777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133449  Sterimol/B1: 2.55745  Sterimol/B2: 3.60092  Sterimol/B3: 4.62726
  Sterimol/B4: 6.68985  Sterimol/L: 15.7126 
 
 Surface and Volume Properties
  Accessible surface: 546.861  Positive charged surface: 378.115  Negative charged surface: 162.756  Volume: 295.25
  Hydrophobic surface: 416.377  Hydrophilic surface: 130.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.