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ENAMINE-ZINC06653163

 MMsINC code: MMs01693483
Type: Neutral
Formula: C17H11N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NNC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C17H11N3O3S/c21-16-11-6-2-1-5-10(11)15(19-20-16)17(22)23-9-14-18-12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=101.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -4.88445  SlogP: 2.7536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342901  Sterimol/B1: 2.49993  Sterimol/B2: 3.84511  Sterimol/B3: 4.05404
  Sterimol/B4: 6.69259  Sterimol/L: 18.2481 
 
 Surface and Volume Properties
  Accessible surface: 564.961  Positive charged surface: 292.928  Negative charged surface: 272.033  Volume: 290.375
  Hydrophobic surface: 400.533  Hydrophilic surface: 164.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.