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IFLAB-ZINC04134703

 MMsINC code: MMs02019555
Type: Neutral
Formula: C21H14N4OS
SMILES:   s1c2c(nc1C(=O)Nc1ccc(cc1)-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H14N4OS/c26-20(21-25-17-7-3-4-8-18(17)27-21)22-14-11-9-13(10-12-14)19-23-15-5-1-2-6-16(15)24-19/h1-12H,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=92.9551 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: 0.00548637  Sterimol/B1: 2.60718  Sterimol/B2: 2.79725  Sterimol/B3: 3.12836
  Sterimol/B4: 5.03499  Sterimol/L: 22.0551 
 
 Surface and Volume Properties
  Accessible surface: 642.806  Positive charged surface: 328.328  Negative charged surface: 314.479  Volume: 337.25
  Hydrophobic surface: 532.047  Hydrophilic surface: 110.759
 
 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.