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PUBCHEM-ZINC06197054

 MMsINC code: MMs03602634
Type: Neutral
Formula: C26H26N6O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(
cc1)C
InChI:   InChI=1/C26H26N6O4S2/c1-5-36-17-10-11-18-19(12-17)38-24(27-18)28-20(33)14-37-25-29-22-21(23(34)31(4)26(35)30(22)3)32(25)13-16-8-6-15(2)7-9-16/h6-12H,5,13-14H2,1-4H3,(H,27,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.664 g/mol  logS: -8.21416  SlogP: 4.88722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269638  Sterimol/B1: 3.94723  Sterimol/B2: 3.96177  Sterimol/B3: 6.97825
  Sterimol/B4: 7.4244  Sterimol/L: 24.2729 
 
 Surface and Volume Properties
  Accessible surface: 871.07  Positive charged surface: 579.824  Negative charged surface: 291.246  Volume: 492.875
  Hydrophobic surface: 652.508  Hydrophilic surface: 218.562
 
 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.