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CHEMDIV-ZINC02838522

 MMsINC code: MMs00888217
Type: Neutral
Formula: C21H24N4O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCNC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C21H24N4O5S2/c26-21(16-8-10-17(11-9-16)32(29,30)25-14-4-1-5-15-25)23-13-12-22-20-18-6-2-3-7-19(18)31(27,28)24-20/h2-3,6-11H,1,4-5,12-15H2,(H,22,24)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.578 g/mol  logS: -4.63541  SlogP: 1.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256036  Sterimol/B1: 2.90641  Sterimol/B2: 3.85017  Sterimol/B3: 5.24668
  Sterimol/B4: 6.45158  Sterimol/L: 23.2279 
 
 Surface and Volume Properties
  Accessible surface: 743.386  Positive charged surface: 418.055  Negative charged surface: 325.332  Volume: 411.25
  Hydrophobic surface: 528.738  Hydrophilic surface: 214.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.