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PUBCHEM-ZINC06444945

 MMsINC code: MMs03735971
Type: Neutral
Formula: C24H22N6O4S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc
1
InChI:   InChI=1/C24H22N6O4S2/c1-28-20-19(21(32)29(2)24(28)33)30(12-14-7-5-4-6-8-14)23(27-20)35-13-18(31)26-22-25-16-10-9-15(34-3)11-17(16)36-22/h4-11H,12-13H2,1-3H3,(H,25,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.61 g/mol  logS: -7.41303  SlogP: 4.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237745  Sterimol/B1: 2.31384  Sterimol/B2: 2.96013  Sterimol/B3: 4.54184
  Sterimol/B4: 10.7193  Sterimol/L: 23.3776 
 
 Surface and Volume Properties
  Accessible surface: 797.349  Positive charged surface: 530.284  Negative charged surface: 267.064  Volume: 456.5
  Hydrophobic surface: 605.902  Hydrophilic surface: 191.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.