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CHEMBLOCK-ZINC04698293

 MMsINC code: MMs00570765
Type: Neutral
Formula: C20H18N2O4S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2ccc(OCC=C)cc2)c(C(OC)=O)c1C
InChI:   InChI=1/C20H18N2O4S/c1-4-9-25-13-7-5-12(6-8-13)16-14(10-21)19(22)26-17-15(20(23)24-3)11(2)27-18(16)17/h4-8,16H,1,9,22H2,2-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -5.33585  SlogP: 3.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150217  Sterimol/B1: 2.13722  Sterimol/B2: 2.7644  Sterimol/B3: 6.02333
  Sterimol/B4: 9.5444  Sterimol/L: 18.4226 
 
 Surface and Volume Properties
  Accessible surface: 656.663  Positive charged surface: 381.249  Negative charged surface: 275.413  Volume: 351.5
  Hydrophobic surface: 433.665  Hydrophilic surface: 222.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.