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CHEMDIV-ZINC04118008

 MMsINC code: MMs00927793
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=CN(CC)C(=O)c2c(C)c1C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C18H19N3O3S/c1-4-21-10-19-17-14(18(21)23)11(3)15(25-17)16(22)20-12-8-6-7-9-13(12)24-5-2/h6-10H,4-5H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.93493  SlogP: 3.84302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021267  Sterimol/B1: 2.32373  Sterimol/B2: 3.67615  Sterimol/B3: 5.41582
  Sterimol/B4: 5.49225  Sterimol/L: 17.8339 
 
 Surface and Volume Properties
  Accessible surface: 611.295  Positive charged surface: 386.701  Negative charged surface: 224.594  Volume: 329.75
  Hydrophobic surface: 476.909  Hydrophilic surface: 134.386
 
 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.