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CHEMBRIDGE-ZINC02854012

 MMsINC code: MMs00727325
Type: Neutral
Formula: C28H24N4O2S
SMILES:   S(CC(=O)Nc1oc(c(-c2ccccc2)c1C#N)-c1ccccc1)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C28H24N4O2S/c1-18-21-14-8-9-15-23(21)31-28(30-18)35-17-24(33)32-27-22(16-29)25(19-10-4-2-5-11-19)26(34-27)20-12-6-3-7-13-20/h2-7,10-13H,8-9,14-15,17H2,1H3,(H,32,33)

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Potential Energy
Epot(MMFF94)=89.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.592 g/mol  logS: -10.3919  SlogP: 6.19324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188245  Sterimol/B1: 3.40407  Sterimol/B2: 3.43907  Sterimol/B3: 3.44306
  Sterimol/B4: 8.84358  Sterimol/L: 22.4515 
 
 Surface and Volume Properties
  Accessible surface: 804.535  Positive charged surface: 491.181  Negative charged surface: 313.354  Volume: 458.875
  Hydrophobic surface: 621.095  Hydrophilic surface: 183.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.