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PUBCHEM-ZINC02859146

 MMsINC code: MMs02943129
Type: Neutral
Formula: C20H19N5O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C20H19N5O2S2/c26-29(27,24-19-21-11-3-12-22-19)18-8-6-17(7-9-18)23-20(28)25-13-10-15-4-1-2-5-16(15)14-25/h1-9,11-12H,10,13-14H2,(H,23,28)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.537 g/mol  logS: -5.89399  SlogP: 3.29887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715028  Sterimol/B1: 3.06478  Sterimol/B2: 4.73701  Sterimol/B3: 5.66287
  Sterimol/B4: 5.83517  Sterimol/L: 18.5223 
 
 Surface and Volume Properties
  Accessible surface: 654.429  Positive charged surface: 374.061  Negative charged surface: 280.368  Volume: 370.375
  Hydrophobic surface: 458.46  Hydrophilic surface: 195.969
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.