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IFLAB-ZINC01514804

 MMsINC code: MMs01985034
Type: Neutral
Formula: C21H13N3O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)C#N)ccc1O)cccc2
InChI:   InChI=1/C21H13N3O2S/c22-12-13-5-7-14(8-6-13)20(26)23-15-9-10-18(25)16(11-15)21-24-17-3-1-2-4-19(17)27-21/h1-11,25H,(H,23,26)

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Potential Energy
Epot(MMFF94)=104.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.42 g/mol  logS: -6.71462  SlogP: 4.79288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111259  Sterimol/B1: 2.68653  Sterimol/B2: 2.91667  Sterimol/B3: 3.80398
  Sterimol/B4: 7.50412  Sterimol/L: 20.2896 
 
 Surface and Volume Properties
  Accessible surface: 618.684  Positive charged surface: 319.042  Negative charged surface: 299.642  Volume: 338.375
  Hydrophobic surface: 446.467  Hydrophilic surface: 172.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.