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CHEMDIV-ZINC02959490

 MMsINC code: MMs00898537
Type: Neutral
Formula: C32H27N5O3S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)C=1n2c(nc3c2cccc3)-c2c(N=1)cc(cc2)C(=
O)NCc1ccccc1
InChI:   InChI=1/C32H27N5O3S/c1-2-40-24-15-13-23(14-16-24)34-29(38)20-41-32-36-27-18-22(31(39)33-19-21-8-4-3-5-9-21)12-17-25(27)30-35-26-10-6-7-11-28(26)37(30)32/h3-18H,2,19-20H2,1H3,(H,33,39)(H,34,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.666 g/mol  logS: -10.3806  SlogP: 6.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132211  Sterimol/B1: 2.35457  Sterimol/B2: 3.551  Sterimol/B3: 3.68518
  Sterimol/B4: 12.9433  Sterimol/L: 27.021 
 
 Surface and Volume Properties
  Accessible surface: 932.459  Positive charged surface: 550.826  Negative charged surface: 381.632  Volume: 524.375
  Hydrophobic surface: 756.415  Hydrophilic surface: 176.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.