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MAYBRIDGE-ZINC00123744

 MMsINC code: MMs02135764
Type: Neutral
Formula: C15H20N4OS
SMILES:   s1cc(nc1C)-c1nc(cc(n1)N1CCCCC1)COC
InChI:   InChI=1/C15H20N4OS/c1-11-16-13(10-21-11)15-17-12(9-20-2)8-14(18-15)19-6-4-3-5-7-19/h8,10H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -3.06606  SlogP: 3.31162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467558  Sterimol/B1: 2.99262  Sterimol/B2: 3.30294  Sterimol/B3: 4.97981
  Sterimol/B4: 7.52383  Sterimol/L: 15.2669 
 
 Surface and Volume Properties
  Accessible surface: 570.665  Positive charged surface: 427.484  Negative charged surface: 143.182  Volume: 292.875
  Hydrophobic surface: 521.438  Hydrophilic surface: 49.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.