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ENAMINE-ZINC01481386

 MMsINC code: MMs01242002
Type: Neutral
Formula: C21H16N2O3S
SMILES:   s1cccc1C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1nc(ccc1)C
InChI:   InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(15-10-6-12-27-15)17(20(25)21(23)26)19(24)14-8-3-2-4-9-14/h2-12,17-18H,1H3/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=77.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.75798  SlogP: 3.70312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933242  Sterimol/B1: 2.45218  Sterimol/B2: 3.49877  Sterimol/B3: 4.27338
  Sterimol/B4: 8.59552  Sterimol/L: 16.8858 
 
 Surface and Volume Properties
  Accessible surface: 601.928  Positive charged surface: 294.61  Negative charged surface: 307.318  Volume: 342.125
  Hydrophobic surface: 496.262  Hydrophilic surface: 105.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01242004
ENAMINE-ZINC01481386


MMs01242006
ENAMINE-ZINC01481386


MMs01242003
ENAMINE-ZINC01481386


MMs01242005
ENAMINE-ZINC01481386