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ENAMINE-ZINC03350450

 MMsINC code: MMs01389236
Type: Neutral
Formula: C18H13N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(C)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C18H13N3O3S/c1-21-17(22)12-7-3-2-6-11(12)16(20-21)18(23)24-10-15-19-13-8-4-5-9-14(13)25-15/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=104.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.386 g/mol  logS: -4.77846  SlogP: 3.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358833  Sterimol/B1: 2.1247  Sterimol/B2: 3.82876  Sterimol/B3: 4.08807
  Sterimol/B4: 8.11249  Sterimol/L: 18.1717 
 
 Surface and Volume Properties
  Accessible surface: 594.156  Positive charged surface: 344.904  Negative charged surface: 249.252  Volume: 309.25
  Hydrophobic surface: 478.916  Hydrophilic surface: 115.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.