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PUBCHEM-ZINC05886054

 MMsINC code: MMs03429029
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1c(cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCCOC)C
InChI:   InChI=1/C18H20N4O3S2/c1-12-10-19-17(27-12)21-15(23)11-26-18-20-14-7-4-3-6-13(14)16(24)22(18)8-5-9-25-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -5.2589  SlogP: 3.30322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222802  Sterimol/B1: 3.11021  Sterimol/B2: 3.26687  Sterimol/B3: 7.34925
  Sterimol/B4: 7.92053  Sterimol/L: 18.1945 
 
 Surface and Volume Properties
  Accessible surface: 687.334  Positive charged surface: 459.118  Negative charged surface: 228.216  Volume: 362.875
  Hydrophobic surface: 552.259  Hydrophilic surface: 135.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.