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CHEMBRIDGE-ZINC01057866

 MMsINC code: MMs00655278
Type: Neutral
Formula: C18H25N7OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C18H25N7OS2/c26-14(20-17-19-7-12-27-17)13-28-18-22-15(24-8-3-1-4-9-24)21-16(23-18)25-10-5-2-6-11-25/h7,12H,1-6,8-11,13H2,(H,19,20,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.578 g/mol  logS: -6.10774  SlogP: 3.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02838  Sterimol/B1: 2.67557  Sterimol/B2: 2.98845  Sterimol/B3: 3.53001
  Sterimol/B4: 10.6488  Sterimol/L: 19.6273 
 
 Surface and Volume Properties
  Accessible surface: 693.752  Positive charged surface: 493.798  Negative charged surface: 199.953  Volume: 382.25
  Hydrophobic surface: 530.255  Hydrophilic surface: 163.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.