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PEAKDALE-ZINC01495624

 MMsINC code: MMs02609505
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(c1ccc(OCC2OCCO2)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H18N2O3S/c1-11-9-12(2)18-16(17-11)22-14-5-3-13(4-6-14)21-10-15-19-7-8-20-15/h3-6,9,15H,7-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.72675  SlogP: 2.99634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544729  Sterimol/B1: 2.2395  Sterimol/B2: 3.5792  Sterimol/B3: 3.69264
  Sterimol/B4: 7.30074  Sterimol/L: 18.1301 
 
 Surface and Volume Properties
  Accessible surface: 595.339  Positive charged surface: 406.85  Negative charged surface: 188.489  Volume: 299.375
  Hydrophobic surface: 504.627  Hydrophilic surface: 90.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.