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IBS-ZINC02339221

 MMsINC code: MMs01836785
Type: Neutral
Formula: C15H21N3OS
SMILES:   s1c2c(CC(OC2)(C)C)c2c1ncnc2NCCCC
InChI:   InChI=1/C15H21N3OS/c1-4-5-6-16-13-12-10-7-15(2,3)19-8-11(10)20-14(12)18-9-17-13/h9H,4-8H2,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.812  SlogP: 4.02097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597921  Sterimol/B1: 3.02534  Sterimol/B2: 3.44494  Sterimol/B3: 3.45938
  Sterimol/B4: 8.49187  Sterimol/L: 14.4162 
 
 Surface and Volume Properties
  Accessible surface: 539.147  Positive charged surface: 379.562  Negative charged surface: 153.352  Volume: 282.75
  Hydrophobic surface: 374.665  Hydrophilic surface: 164.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.