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ENAMINE-ZINC05652234

 MMsINC code: MMs01630839
Type: Neutral
Formula: C16H19N5O3S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCC2OCCC2)cc1
InChI:   InChI=1/C16H19N5O3S2/c22-26(23,21-15-17-8-2-9-18-15)14-6-4-12(5-7-14)20-16(25)19-11-13-3-1-10-24-13/h2,4-9,13H,1,3,10-11H2,(H,17,18,21)(H2,19,20,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.492 g/mol  logS: -4.50629  SlogP: 1.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308107  Sterimol/B1: 2.5313  Sterimol/B2: 2.82446  Sterimol/B3: 4.35181
  Sterimol/B4: 7.69866  Sterimol/L: 19.7677 
 
 Surface and Volume Properties
  Accessible surface: 631.527  Positive charged surface: 415.067  Negative charged surface: 216.46  Volume: 339
  Hydrophobic surface: 418.581  Hydrophilic surface: 212.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.