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ENAMINE-ZINC04828425

 MMsINC code: MMs01554124
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(C(C(=O)Nc1ccccc1OC)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O4S/c1-10(14(20)17-11-6-3-4-7-12(11)21-2)24-16-19-18-15(23-16)13-8-5-9-22-13/h3-10H,1-2H3,(H,17,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -6.91652  SlogP: 3.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132714  Sterimol/B1: 2.46483  Sterimol/B2: 3.64484  Sterimol/B3: 4.14708
  Sterimol/B4: 5.85342  Sterimol/L: 19.6083 
 
 Surface and Volume Properties
  Accessible surface: 596.912  Positive charged surface: 331.351  Negative charged surface: 265.561  Volume: 305.25
  Hydrophobic surface: 426.811  Hydrophilic surface: 170.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.