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PUBCHEM-ZINC03647214

 MMsINC code: MMs03033128
Type: Neutral
Formula: C18H22N2O2S
SMILES:   s1c2c(N(CCNC2=O)CC(C)=C)c2cc(OCCC)ccc12
InChI:   InChI=1/C18H22N2O2S/c1-4-9-22-13-5-6-15-14(10-13)16-17(23-15)18(21)19-7-8-20(16)11-12(2)3/h5-6,10H,2,4,7-9,11H2,1,3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -4.35315  SlogP: 3.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338343  Sterimol/B1: 3.04222  Sterimol/B2: 3.39257  Sterimol/B3: 4.98535
  Sterimol/B4: 6.59506  Sterimol/L: 15.9292 
 
 Surface and Volume Properties
  Accessible surface: 572.38  Positive charged surface: 362.826  Negative charged surface: 205.199  Volume: 322.5
  Hydrophobic surface: 431.498  Hydrophilic surface: 140.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.