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NCID-ZINC01653888

 MMsINC code: MMs02292776
Type: Neutral
Formula: C25H26N6O5S
SMILES:   S(=O)(=O)(N(CCCc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(OCC)=O)c1c
cc(cc1)C
InChI:   InChI=1/C25H26N6O5S/c1-3-36-24(33)17-8-10-19(11-9-17)31(37(34,35)20-12-6-16(2)7-13-20)14-4-5-18-15-27-22-21(28-18)23(32)30-25(26)29-22/h6-13,15H,3-5,14H2,1-2H3,(H3,26,27,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.586 g/mol  logS: -5.1909  SlogP: 2.47939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461844  Sterimol/B1: 2.57252  Sterimol/B2: 2.79161  Sterimol/B3: 5.33835
  Sterimol/B4: 13.7055  Sterimol/L: 20.474 
 
 Surface and Volume Properties
  Accessible surface: 821.821  Positive charged surface: 509.653  Negative charged surface: 312.169  Volume: 462.75
  Hydrophobic surface: 504.505  Hydrophilic surface: 317.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.