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ENAMINE-ZINC06650709

 MMsINC code: MMs01691544
Type: Neutral
Formula: C16H13N3O3S
SMILES:   S(C)C=1NC(=O)c2c(nc(cc2C(OC)=O)-c2ccccc2)N=1
InChI:   InChI=1/C16H13N3O3S/c1-22-15(21)10-8-11(9-6-4-3-5-7-9)17-13-12(10)14(20)19-16(18-13)23-2/h3-8H,1-2H3,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=40.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -5.06932  SlogP: 2.6291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169844  Sterimol/B1: 2.1134  Sterimol/B2: 2.24786  Sterimol/B3: 3.32789
  Sterimol/B4: 11.9679  Sterimol/L: 14.3723 
 
 Surface and Volume Properties
  Accessible surface: 548.917  Positive charged surface: 326.739  Negative charged surface: 216.796  Volume: 289.25
  Hydrophobic surface: 377.211  Hydrophilic surface: 171.706
 
 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.