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IBS-ZINC06759227

 MMsINC code: MMs01969410
Type: Neutral
Formula: C18H27N3O3S2
SMILES:   s1c2c(nc(SCCC)nc2N(CCO)CCO)c2c1CC(OC2)(C)C
InChI:   InChI=1/C18H27N3O3S2/c1-4-9-25-17-19-14-12-11-24-18(2,3)10-13(12)26-15(14)16(20-17)21(5-7-22)6-8-23/h22-23H,4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.564 g/mol  logS: -4.85009  SlogP: 3.10207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10955  Sterimol/B1: 2.56586  Sterimol/B2: 3.90011  Sterimol/B3: 4.23095
  Sterimol/B4: 11.6828  Sterimol/L: 15.3882 
 
 Surface and Volume Properties
  Accessible surface: 655.52  Positive charged surface: 480.609  Negative charged surface: 174.912  Volume: 369.125
  Hydrophobic surface: 420.257  Hydrophilic surface: 235.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.