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IFLAB-ZINC04347018

 MMsINC code: MMs02045658
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(OC)ccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O2S/c1-14-7-9-16(10-8-14)21-23-15(2)19(26-21)11-12-22-20(24)17-5-4-6-18(13-17)25-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0293 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: 0.0291682  Sterimol/B1: 2.65092  Sterimol/B2: 3.07739  Sterimol/B3: 4.00372
  Sterimol/B4: 6.64567  Sterimol/L: 22.7384 
 
 Surface and Volume Properties
  Accessible surface: 676.775  Positive charged surface: 415.729  Negative charged surface: 261.046  Volume: 361.375
  Hydrophobic surface: 606.16  Hydrophilic surface: 70.615
 
 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.