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ENAMINE-ZINC04986404

 MMsINC code: MMs01572524
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S1\C(=N/c2ccccc2)\N(CC=C)C(=O)C1CC(=O)Nc1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C20H18N4O4S/c1-2-11-23-19(26)17(29-20(23)22-14-7-4-3-5-8-14)13-18(25)21-15-9-6-10-16(12-15)24(27)28/h2-10,12,17H,1,11,13H2,(H,21,25)/b22-20-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -6.32455  SlogP: 3.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449555  Sterimol/B1: 2.33021  Sterimol/B2: 2.49268  Sterimol/B3: 5.08463
  Sterimol/B4: 9.79053  Sterimol/L: 18.0638 
 
 Surface and Volume Properties
  Accessible surface: 679.007  Positive charged surface: 351.261  Negative charged surface: 327.745  Volume: 368.125
  Hydrophobic surface: 449.121  Hydrophilic surface: 229.886
 
 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.