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IBS-ZINC05100352

 MMsINC code: MMs01922558
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3CC(OCc3c(nc12)C)(C)C
InChI:   InChI=1/C18H22N4O2S/c1-9(23)6-19-16-15-14(20-8-21-16)13-11-5-18(3,4)24-7-12(11)10(2)22-17(13)25-15/h8-9,23H,5-7H2,1-4H3,(H,19,20,21)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.61028  SlogP: 3.45829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333754  Sterimol/B1: 2.39173  Sterimol/B2: 2.82627  Sterimol/B3: 3.64759
  Sterimol/B4: 8.67085  Sterimol/L: 17.0345 
 
 Surface and Volume Properties
  Accessible surface: 599.855  Positive charged surface: 418.763  Negative charged surface: 176.055  Volume: 333
  Hydrophobic surface: 385.436  Hydrophilic surface: 214.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.