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CHEMDIV-ZINC02921595

 MMsINC code: MMs00891368
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3cc(ccc3OC)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O3S/c1-10-5-6-14(24-4)13(7-10)20-15(22)8-21-9-19-17-16(18(21)23)11(2)12(3)25-17/h5-7,9H,8H2,1-4H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.94134  SlogP: 3.43626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537563  Sterimol/B1: 2.1979  Sterimol/B2: 3.69656  Sterimol/B3: 4.32999
  Sterimol/B4: 8.14327  Sterimol/L: 17.5311 
 
 Surface and Volume Properties
  Accessible surface: 612.941  Positive charged surface: 395.651  Negative charged surface: 217.289  Volume: 331
  Hydrophobic surface: 508.767  Hydrophilic surface: 104.174
 
 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.