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PUBCHEM-ZINC06545874

 MMsINC code: MMs03789272
Type: Neutral
Formula: C20H15N3O5S
SMILES:   S1C(c2occc2)C(=O)N2C(\C(=C/c3occc3)\C(=N)C2C#N)=C1C(OCC)=O
InChI:   InChI=1/C20H15N3O5S/c1-2-26-20(25)18-16-12(9-11-5-3-7-27-11)15(22)13(10-21)23(16)19(24)17(29-18)14-6-4-8-28-14/h3-9,13,17,22H,2H2,1H3/b12-9+,22-15-/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=138.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.422 g/mol  logS: -6.78281  SlogP: 3.36845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251265  Sterimol/B1: 2.11537  Sterimol/B2: 4.80502  Sterimol/B3: 6.17995
  Sterimol/B4: 9.60158  Sterimol/L: 14.4207 
 
 Surface and Volume Properties
  Accessible surface: 629.019  Positive charged surface: 312.639  Negative charged surface: 316.38  Volume: 355.125
  Hydrophobic surface: 406.814  Hydrophilic surface: 222.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.