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PUBCHEM-ZINC03495611

 MMsINC code: MMs03015281
Type: Neutral
Formula: C20H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(Cc1ccccc1)C(C)C)cccc2
InChI:   InChI=1/C20H20N4OS2/c1-14(2)23(12-15-8-4-3-5-9-15)18(25)13-26-19-21-22-20-24(19)16-10-6-7-11-17(16)27-20/h3-11,14H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -7.01908  SlogP: 4.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539695  Sterimol/B1: 2.4458  Sterimol/B2: 3.72023  Sterimol/B3: 4.86134
  Sterimol/B4: 7.43959  Sterimol/L: 17.69 
 
 Surface and Volume Properties
  Accessible surface: 638.418  Positive charged surface: 327.085  Negative charged surface: 311.333  Volume: 367.875
  Hydrophobic surface: 486.066  Hydrophilic surface: 152.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.