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ASINEX-ZINC03669853

 MMsINC code: MMs00289732
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1cccc1C(OCCCc1[nH]c2c(n1)cccc2)=O
InChI:   InChI=1/C15H14N2O2S/c18-15(13-7-4-10-20-13)19-9-3-8-14-16-11-5-1-2-6-12(11)17-14/h1-2,4-7,10H,3,8-9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -3.85594  SlogP: 3.41397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263452  Sterimol/B1: 2.5429  Sterimol/B2: 3.67227  Sterimol/B3: 3.73754
  Sterimol/B4: 4.57094  Sterimol/L: 18.6076 
 
 Surface and Volume Properties
  Accessible surface: 551.121  Positive charged surface: 306.32  Negative charged surface: 244.802  Volume: 265.75
  Hydrophobic surface: 465.523  Hydrophilic surface: 85.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.