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PUBCHEM-ZINC06224402

 MMsINC code: MMs03619430
Type: Neutral
Formula: C19H25N3O2S2
SMILES:   S\1c2c(N(C)/C/1=N\C(=O)CSCC(=O)N1CCCCC1CC)cccc2
InChI:   InChI=1/C19H25N3O2S2/c1-3-14-8-6-7-11-22(14)18(24)13-25-12-17(23)20-19-21(2)15-9-4-5-10-16(15)26-19/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3/b20-19+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -4.93514  SlogP: 3.6354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667567  Sterimol/B1: 2.33854  Sterimol/B2: 3.55853  Sterimol/B3: 5.74496
  Sterimol/B4: 6.05785  Sterimol/L: 18.7267 
 
 Surface and Volume Properties
  Accessible surface: 649.493  Positive charged surface: 411.104  Negative charged surface: 238.389  Volume: 365
  Hydrophobic surface: 482.459  Hydrophilic surface: 167.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.