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ENAMINE-ZINC03321360

 MMsINC code: MMs01370347
Type: Neutral
Formula: C19H23N5OS2
SMILES:   s1c(\C=N\NC(=S)NCC(C)=C)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C19H23N5OS2/c1-14(2)12-20-18(26)23-21-13-16-17(15-6-4-3-5-7-15)22-19(27-16)24-8-10-25-11-9-24/h3-7,13H,1,8-12H2,2H3,(H2,20,23,26)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.559 g/mol  logS: -5.39808  SlogP: 3.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466584  Sterimol/B1: 2.2078  Sterimol/B2: 4.8871  Sterimol/B3: 5.4879
  Sterimol/B4: 9.0372  Sterimol/L: 15.2272 
 
 Surface and Volume Properties
  Accessible surface: 712.37  Positive charged surface: 444.597  Negative charged surface: 267.772  Volume: 378.25
  Hydrophobic surface: 510.075  Hydrophilic surface: 202.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.