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IBS-ZINC06662863

 MMsINC code: MMs01963274
Type: Neutral
Formula: C15H21N3O2S2
SMILES:   s1c2c(nc(SC)nc2N(CCO)C)c2c1CC(OC2)(C)C
InChI:   InChI=1/C15H21N3O2S2/c1-15(2)7-10-9(8-20-15)11-12(22-10)13(18(3)5-6-19)17-14(16-11)21-4/h19H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.484 g/mol  logS: -4.52365  SlogP: 2.95937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098629  Sterimol/B1: 2.77208  Sterimol/B2: 4.47803  Sterimol/B3: 5.32281
  Sterimol/B4: 7.26173  Sterimol/L: 14.9758 
 
 Surface and Volume Properties
  Accessible surface: 561.09  Positive charged surface: 394.614  Negative charged surface: 166.476  Volume: 308.5
  Hydrophobic surface: 384.512  Hydrophilic surface: 176.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.