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PUBCHEM-ZINC03312711

 MMsINC code: MMs03011598
Type: Neutral
Formula: C27H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C=1n2c(nc3c2cccc3)C(C#N)=C(C=1)
c1occc1
InChI:   InChI=1/C27H22N4O3S/c28-18-22-21(26-12-7-15-34-26)17-25(31-24-11-3-2-10-23(24)29-27(22)31)19-8-6-9-20(16-19)35(32,33)30-13-4-1-5-14-30/h2-3,6-12,15-17H,1,4-5,13-14H2

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Potential Energy
Epot(MMFF94)=88.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.564 g/mol  logS: -7.08163  SlogP: 4.95837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14435  Sterimol/B1: 2.49166  Sterimol/B2: 3.99185  Sterimol/B3: 6.23732
  Sterimol/B4: 11.6925  Sterimol/L: 17.544 
 
 Surface and Volume Properties
  Accessible surface: 747.721  Positive charged surface: 414.691  Negative charged surface: 333.03  Volume: 440
  Hydrophobic surface: 594.602  Hydrophilic surface: 153.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.