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ENAMINE-ZINC05822749

 MMsINC code: MMs01640712
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cccc1CCn1c(C)c(cc1C)C(=O)COc1ccc(cc1)-c1ocnn1
InChI:   InChI=1/C22H21N3O3S/c1-15-12-20(16(2)25(15)10-9-19-4-3-11-29-19)21(26)13-27-18-7-5-17(6-8-18)22-24-23-14-28-22/h3-8,11-12,14H,9-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -6.10159  SlogP: 4.98721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114904  Sterimol/B1: 2.16388  Sterimol/B2: 2.40279  Sterimol/B3: 3.36688
  Sterimol/B4: 7.17816  Sterimol/L: 23.3857 
 
 Surface and Volume Properties
  Accessible surface: 695.77  Positive charged surface: 382.234  Negative charged surface: 313.536  Volume: 384.375
  Hydrophobic surface: 545.564  Hydrophilic surface: 150.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.