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IFLAB-ZINC05147021

 MMsINC code: MMs02072869
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OCC)cc1)CC(=O)NCCC
InChI:   InChI=1/C18H21N3O2S/c1-3-9-19-17(22)10-14-12-24-18-20-16(11-21(14)18)13-5-7-15(8-6-13)23-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.75374  SlogP: 3.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319365  Sterimol/B1: 2.20832  Sterimol/B2: 2.25923  Sterimol/B3: 4.1337
  Sterimol/B4: 10.4409  Sterimol/L: 18.0353 
 
 Surface and Volume Properties
  Accessible surface: 640.317  Positive charged surface: 401.862  Negative charged surface: 238.455  Volume: 329.875
  Hydrophobic surface: 508.877  Hydrophilic surface: 131.44
 
 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.