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PUBCHEM-ZINC04780032

 MMsINC code: MMs03170264
Type: Neutral
Formula: C21H18N6OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\c1[nH]ncn1)c1cc(c
cc1)C
InChI:   InChI=1/C21H18N6OS2/c1-3-26-15-9-4-5-10-16(15)29-19(26)17-18(28)27(14-8-6-7-13(2)11-14)21(30-17)24-20-22-12-23-25-20/h4-12H,3H2,1-2H3,(H,22,23,25)/b19-17+,24-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.548 g/mol  logS: -7.37842  SlogP: 4.68192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054342  Sterimol/B1: 3.3274  Sterimol/B2: 4.41992  Sterimol/B3: 5.28979
  Sterimol/B4: 7.6746  Sterimol/L: 16.9669 
 
 Surface and Volume Properties
  Accessible surface: 676.462  Positive charged surface: 415.943  Negative charged surface: 260.52  Volume: 385
  Hydrophobic surface: 446.826  Hydrophilic surface: 229.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.