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PUBCHEM-ZINC06089365

 MMsINC code: MMs03535255
Type: Neutral
Formula: C24H26N6O6S
SMILES:   s1nc(C(=O)N)c(N)c1C(=O)N(C(C(=O)NCC(OCC)=O)c1ccc(OC)cc1)Cc1c
ccnc1
InChI:   InChI=1/C24H26N6O6S/c1-3-36-17(31)12-28-23(33)20(15-6-8-16(35-2)9-7-15)30(13-14-5-4-10-27-11-14)24(34)21-18(25)19(22(26)32)29-37-21/h4-11,20H,3,12-13,25H2,1-2H3,(H2,26,32)(H,28,33)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.574 g/mol  logS: -3.6413  SlogP: 1.6527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133822  Sterimol/B1: 3.11612  Sterimol/B2: 4.75961  Sterimol/B3: 5.30896
  Sterimol/B4: 11.869  Sterimol/L: 20.8223 
 
 Surface and Volume Properties
  Accessible surface: 790.231  Positive charged surface: 558.728  Negative charged surface: 231.503  Volume: 460
  Hydrophobic surface: 497.081  Hydrophilic surface: 293.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.