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ENAMINE-ZINC05263257

 MMsINC code: MMs01604601
Type: Neutral
Formula: C18H14N4O4S
SMILES:   s1c2c(N=C(NC2=O)COC(=O)C2=NN(CC)C(=O)c3c2cccc3)cc1
InChI:   InChI=1/C18H14N4O4S/c1-2-22-17(24)11-6-4-3-5-10(11)14(21-22)18(25)26-9-13-19-12-7-8-27-15(12)16(23)20-13/h3-8H,2,9H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=97.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -5.22842  SlogP: 1.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168648  Sterimol/B1: 2.06649  Sterimol/B2: 2.51593  Sterimol/B3: 3.45829
  Sterimol/B4: 8.81158  Sterimol/L: 17.4362 
 
 Surface and Volume Properties
  Accessible surface: 626.28  Positive charged surface: 345.528  Negative charged surface: 280.752  Volume: 323.75
  Hydrophobic surface: 435.913  Hydrophilic surface: 190.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.