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ENAMINE-ZINC03206087

 MMsINC code: MMs01305976
Type: Neutral
Formula: C25H22N4O5S3
SMILES:   s1c2c(nc1-c1cc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc1O
)cccc2
InChI:   InChI=1/C25H22N4O5S3/c30-21-10-7-17(15-19(21)24-27-20-3-1-2-4-22(20)36-24)26-25(35)28-23(31)16-5-8-18(9-6-16)37(32,33)29-11-13-34-14-12-29/h1-10,15,30H,11-14H2,(H2,26,28,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.672 g/mol  logS: -8.03222  SlogP: 3.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165413  Sterimol/B1: 3.53951  Sterimol/B2: 3.59656  Sterimol/B3: 4.36971
  Sterimol/B4: 8.47542  Sterimol/L: 24.2685 
 
 Surface and Volume Properties
  Accessible surface: 807.857  Positive charged surface: 466.493  Negative charged surface: 341.364  Volume: 466.75
  Hydrophobic surface: 578.421  Hydrophilic surface: 229.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.