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IFLAB-ZINC04347007

 MMsINC code: MMs02045647
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(OC)ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H22N2O2S/c1-14-6-4-8-17(12-14)21-23-15(2)19(26-21)10-11-22-20(24)16-7-5-9-18(13-16)25-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8923 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: 0.0342523  Sterimol/B1: 2.55229  Sterimol/B2: 4.44453  Sterimol/B3: 5.02396
  Sterimol/B4: 5.31523  Sterimol/L: 22.4191 
 
 Surface and Volume Properties
  Accessible surface: 672.052  Positive charged surface: 416.995  Negative charged surface: 255.057  Volume: 360
  Hydrophobic surface: 604.127  Hydrophilic surface: 67.925
 
 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.