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OTAVA-ZINC04745320

 MMsINC code: MMs02585392
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCCCCC(=O)Nc2cccnc2)C1=S
InChI:   InChI=1/C21H21N3O2S2/c25-19(23-17-10-7-12-22-15-17)11-5-2-6-13-24-20(26)18(28-21(24)27)14-16-8-3-1-4-9-16/h1,3-4,7-10,12,14-15H,2,5-6,11,13H2,(H,23,25)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.46347  SlogP: 4.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034427  Sterimol/B1: 2.92887  Sterimol/B2: 4.22504  Sterimol/B3: 4.57616
  Sterimol/B4: 5.89993  Sterimol/L: 23.0593 
 
 Surface and Volume Properties
  Accessible surface: 707.593  Positive charged surface: 421.952  Negative charged surface: 285.641  Volume: 383.75
  Hydrophobic surface: 519.871  Hydrophilic surface: 187.722
 
 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.