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ENAMINE-ZINC02660358

 MMsINC code: MMs01281746
Type: Neutral
Formula: C19H19N5OS2
SMILES:   s1c(\C=N\NC(=O)c2ncccc2)c(nc1N1CCCCC1)-c1sccc1
InChI:   InChI=1/C19H19N5OS2/c25-18(14-7-2-3-9-20-14)23-21-13-16-17(15-8-6-12-26-15)22-19(27-16)24-10-4-1-5-11-24/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,23,25)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -4.75651  SlogP: 4.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159442  Sterimol/B1: 2.85877  Sterimol/B2: 2.97358  Sterimol/B3: 3.42633
  Sterimol/B4: 9.90669  Sterimol/L: 19.4741 
 
 Surface and Volume Properties
  Accessible surface: 665.849  Positive charged surface: 408.523  Negative charged surface: 257.326  Volume: 360.75
  Hydrophobic surface: 543.962  Hydrophilic surface: 121.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.