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IFLAB-ZINC01218079

 MMsINC code: MMs01983630
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   S1\C(=C\c2ccc(cc2)CC)\C(=O)N(CCC(=O)Nc2ccc(O)cc2)C1=S
InChI:   InChI=1/C21H20N2O3S2/c1-2-14-3-5-15(6-4-14)13-18-20(26)23(21(27)28-18)12-11-19(25)22-16-7-9-17(24)10-8-16/h3-10,13,24H,2,11-12H2,1H3,(H,22,25)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.74349  SlogP: 4.18457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458884  Sterimol/B1: 2.52751  Sterimol/B2: 3.03455  Sterimol/B3: 4.1402
  Sterimol/B4: 10.2821  Sterimol/L: 18.8639 
 
 Surface and Volume Properties
  Accessible surface: 695.436  Positive charged surface: 378.582  Negative charged surface: 316.854  Volume: 376
  Hydrophobic surface: 450.9  Hydrophilic surface: 244.536
 
 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.