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ENAMINE-ZINC03259166

MMsINC code: MMs01335579

Type: Neutral
Formula: C14H11NO2S
SMILES:   s1ccc(C)c1C(OCc1ccc(cc1)C#N)=O
InChI:   InChI=1/C14H11NO2S/c1-10-6-7-18-13(10)14(16)17-9-12-4-2-11(8-15)3-5-12/h2-7H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -3.85258  SlogP: 3.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644085  Sterimol/B1: 2.28709  Sterimol/B2: 3.62888  Sterimol/B3: 3.63096
  Sterimol/B4: 6.14642  Sterimol/L: 16.2333 
 
 Surface and Volume Properties
  Accessible surface: 496.107  Positive charged surface: 243.483  Negative charged surface: 252.624  Volume: 242.5
  Hydrophobic surface: 383.067  Hydrophilic surface: 113.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.