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IFLAB-ZINC04570922

 MMsINC code: MMs02060909
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1cc(nc1-c1ccc(cc1)C)CCNC(=O)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H23N3O3S/c1-3-28-19-10-8-17(9-11-19)24-21(27)20(26)23-13-12-18-14-29-22(25-18)16-6-4-15(2)5-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.14863  SlogP: 3.81459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00888475  Sterimol/B1: 2.70638  Sterimol/B2: 3.50762  Sterimol/B3: 4.54557
  Sterimol/B4: 6.77854  Sterimol/L: 24.5026 
 
 Surface and Volume Properties
  Accessible surface: 748.833  Positive charged surface: 451.784  Negative charged surface: 297.049  Volume: 389.375
  Hydrophobic surface: 606.74  Hydrophilic surface: 142.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.