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PUBCHEM-ZINC00626947

 MMsINC code: MMs02715362
Type: Neutral
Formula: C19H24N4OS2
SMILES:   s1c(C(=S)Nc2ccccc2)c(nc1N1CCCCC1)N1CCOCC1
InChI:   InChI=1/C19H24N4OS2/c25-18(20-15-7-3-1-4-8-15)16-17(22-11-13-24-14-12-22)21-19(26-16)23-9-5-2-6-10-23/h1,3-4,7-8H,2,5-6,9-14H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.56 g/mol  logS: -5.42583  SlogP: 3.7576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736639  Sterimol/B1: 2.93403  Sterimol/B2: 3.58081  Sterimol/B3: 3.76556
  Sterimol/B4: 9.00882  Sterimol/L: 17.4641 
 
 Surface and Volume Properties
  Accessible surface: 630.042  Positive charged surface: 452.204  Negative charged surface: 177.839  Volume: 367
  Hydrophobic surface: 542.682  Hydrophilic surface: 87.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.