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IBS-ZINC04898130

MMsINC code: MMs01905794

Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CC(OCC3)(C)C)cccc1
InChI:   InChI=1/C20H22N2O2S/c1-19(2)13-20(9-10-23-19)22-16(14-6-3-4-7-17(14)24-20)12-15(21-22)18-8-5-11-25-18/h3-8,11,16H,9-10,12-13H2,1-2H3/t16-,20+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.76738  SlogP: 4.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223742  Sterimol/B1: 2.50118  Sterimol/B2: 3.70476  Sterimol/B3: 5.56527
  Sterimol/B4: 8.57067  Sterimol/L: 13.8994 
 
 Surface and Volume Properties
  Accessible surface: 568.722  Positive charged surface: 337.651  Negative charged surface: 231.071  Volume: 336.875
  Hydrophobic surface: 520.457  Hydrophilic surface: 48.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.