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NCID-ZINC05823993

MMsINC code: MMs02503097

Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(\C(=N/c1ccc(OCC)cc1)\NC(=O)c1ccccc1)C
InChI:   InChI=1/C17H18N2O2S/c1-3-21-15-11-9-14(10-12-15)18-17(22-2)19-16(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -5.26238  SlogP: 3.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213453  Sterimol/B1: 2.71396  Sterimol/B2: 3.49462  Sterimol/B3: 4.01895
  Sterimol/B4: 5.44718  Sterimol/L: 19.1034 
 
 Surface and Volume Properties
  Accessible surface: 572.438  Positive charged surface: 327.546  Negative charged surface: 244.892  Volume: 304.75
  Hydrophobic surface: 462.425  Hydrophilic surface: 110.013
 
 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.