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PUBCHEM-ZINC01281595

 MMsINC code: MMs02793123
Type: Neutral
Formula: C20H16N2O3S
SMILES:   s1cc(c2c1N=CN(CC(OCC)=O)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-2-25-17(23)10-22-12-21-19-18(20(22)24)16(11-26-19)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11-12H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=64.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.98639  SlogP: 4.247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911199  Sterimol/B1: 2.14417  Sterimol/B2: 3.46652  Sterimol/B3: 4.58744
  Sterimol/B4: 9.84675  Sterimol/L: 16.0381 
 
 Surface and Volume Properties
  Accessible surface: 607.781  Positive charged surface: 341.927  Negative charged surface: 255.434  Volume: 333.5
  Hydrophobic surface: 491.351  Hydrophilic surface: 116.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.