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ENAMINE-ZINC06549200

 MMsINC code: MMs01670501
Type: Neutral
Formula: C18H15N3O2S2
SMILES:   s1c(nnc1SCC=C)NC(=O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C18H15N3O2S2/c1-2-11-24-18-21-20-17(25-18)19-16(22)13-7-6-10-15(12-13)23-14-8-4-3-5-9-14/h2-10,12H,1,11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=80.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -7.19516  SlogP: 4.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266801  Sterimol/B1: 3.35814  Sterimol/B2: 3.52719  Sterimol/B3: 3.82768
  Sterimol/B4: 7.6665  Sterimol/L: 19.8208 
 
 Surface and Volume Properties
  Accessible surface: 645.469  Positive charged surface: 310.149  Negative charged surface: 335.32  Volume: 333.875
  Hydrophobic surface: 457.475  Hydrophilic surface: 187.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.