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NCID-ZINC05841269

 MMsINC code: MMs02505687
Type: Neutral
Formula: C18H19N3O5S2
SMILES:   s1cccc1CC(=O)NC1C2S(=O)CC(COC(=O)C)=C(N2C1=O)CCC#N
InChI:   InChI=1/C18H19N3O5S2/c1-11(22)26-9-12-10-28(25)18-16(17(24)21(18)14(12)5-2-6-19)20-15(23)8-13-4-3-7-27-13/h3-4,7,16,18H,2,5,8-10H2,1H3,(H,20,23)/t16-,18+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.498 g/mol  logS: -3.04249  SlogP: 0.826954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653173  Sterimol/B1: 2.49487  Sterimol/B2: 2.58982  Sterimol/B3: 5.64814
  Sterimol/B4: 8.922  Sterimol/L: 19.7331 
 
 Surface and Volume Properties
  Accessible surface: 691.882  Positive charged surface: 355.991  Negative charged surface: 311.59  Volume: 364.875
  Hydrophobic surface: 444.57  Hydrophilic surface: 247.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.