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ENAMINE-ZINC03316790

 MMsINC code: MMs01367432
Type: Neutral
Formula: C22H16N4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)c1n2c(nn1)C=CC=C2
InChI:   InChI=1/C22H16N4OS/c27-20(17-14-23-18-11-5-4-10-16(17)18)21(15-8-2-1-3-9-15)28-22-25-24-19-12-6-7-13-26(19)22/h1-14,21,23H/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=96.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.463 g/mol  logS: -6.39019  SlogP: 5.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103612  Sterimol/B1: 2.48765  Sterimol/B2: 3.43288  Sterimol/B3: 5.3379
  Sterimol/B4: 8.3597  Sterimol/L: 18.4702 
 
 Surface and Volume Properties
  Accessible surface: 627.333  Positive charged surface: 310.071  Negative charged surface: 311.216  Volume: 357.125
  Hydrophobic surface: 504.702  Hydrophilic surface: 122.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.