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OAKWOOD-ZINC02528751

 MMsINC code: MMs02544576
Type: Neutral
Formula: C19H17NO2S
SMILES:   s1c(-c2ccc(cc2)-c2ccccc2)c(C)c(N)c1C(OC)=O
InChI:   InChI=1/C19H17NO2S/c1-12-16(20)18(19(21)22-2)23-17(12)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -6.27619  SlogP: 4.75932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267546  Sterimol/B1: 2.07045  Sterimol/B2: 2.1598  Sterimol/B3: 3.56678
  Sterimol/B4: 7.232  Sterimol/L: 18.545 
 
 Surface and Volume Properties
  Accessible surface: 575.517  Positive charged surface: 317.529  Negative charged surface: 247.026  Volume: 309.125
  Hydrophobic surface: 494.235  Hydrophilic surface: 81.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.