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NCID-ZINC05851573

 MMsINC code: MMs02508011
Type: Neutral
Formula: C28H24N4OS
SMILES:   S1C(c2c(n(nc2C)C(=O)Cc2ccccc2)NC1=N)c1ccc(cc1)\C=C/c1ccccc1
InChI:   InChI=1/C28H24N4OS/c1-19-25-26(23-16-14-21(15-17-23)13-12-20-8-4-2-5-9-20)34-28(29)30-27(25)32(31-19)24(33)18-22-10-6-3-7-11-22/h2-17,26H,18H2,1H3,(H2,29,30)/b13-12-/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=149.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.593 g/mol  logS: -8.77143  SlogP: 6.52316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118819  Sterimol/B1: 1.66355  Sterimol/B2: 3.94408  Sterimol/B3: 7.0739
  Sterimol/B4: 8.69422  Sterimol/L: 19.2142 
 
 Surface and Volume Properties
  Accessible surface: 735.228  Positive charged surface: 423.54  Negative charged surface: 311.688  Volume: 446.75
  Hydrophobic surface: 594.66  Hydrophilic surface: 140.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.