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IFLAB-ZINC04140160

 MMsINC code: MMs02022277
Type: Neutral
Formula: C21H19N3O2S2
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CCCC(=O)Nc2cccnc2)C1=S
InChI:   InChI=1/C21H19N3O2S2/c25-19(23-17-10-5-13-22-15-17)12-6-14-24-20(26)18(28-21(24)27)11-4-9-16-7-2-1-3-8-16/h1-5,7-11,13,15H,6,12,14H2,(H,23,25)/b9-4+,18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.8792  SlogP: 4.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405745  Sterimol/B1: 3.73173  Sterimol/B2: 4.33788  Sterimol/B3: 4.48064
  Sterimol/B4: 6.31408  Sterimol/L: 22.2696 
 
 Surface and Volume Properties
  Accessible surface: 708.013  Positive charged surface: 383.5  Negative charged surface: 324.513  Volume: 379.5
  Hydrophobic surface: 513.063  Hydrophilic surface: 194.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.