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IFLAB-ZINC04134697

 MMsINC code: MMs02019550
Type: Neutral
Formula: C21H14N4OS
SMILES:   s1c2c(nc1C(=O)Nc1cc(ccc1)-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H14N4OS/c26-20(21-25-17-10-3-4-11-18(17)27-21)22-14-7-5-6-13(12-14)19-23-15-8-1-2-9-16(15)24-19/h1-12H,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=91.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.436 g/mol  logS: -6.97716  SlogP: 5.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938528  Sterimol/B1: 2.7663  Sterimol/B2: 2.94035  Sterimol/B3: 3.46428
  Sterimol/B4: 8.68309  Sterimol/L: 19.6707 
 
 Surface and Volume Properties
  Accessible surface: 622.697  Positive charged surface: 327.716  Negative charged surface: 294.98  Volume: 338.25
  Hydrophobic surface: 512.63  Hydrophilic surface: 110.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.