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IBS-ZINC06662707

 MMsINC code: MMs01963096
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCCc1ccc(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O2S/c1-14-4-8-17(9-5-14)21-23-15(2)19(26-21)20(24)22-13-12-16-6-10-18(25-3)11-7-16/h4-11H,12-13H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.90628  SlogP: 4.40801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227466  Sterimol/B1: 2.72195  Sterimol/B2: 3.1597  Sterimol/B3: 4.15511
  Sterimol/B4: 7.61444  Sterimol/L: 22.9848 
 
 Surface and Volume Properties
  Accessible surface: 680.577  Positive charged surface: 424.96  Negative charged surface: 255.618  Volume: 359.375
  Hydrophobic surface: 617.699  Hydrophilic surface: 62.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.