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ENAMINE-ZINC03195393

 MMsINC code: MMs01302746
Type: Neutral
Formula: C20H24N5PS2
SMILES:   s1cccc1C1=Nc2n(nc(c2P(=S)(N(CC)CC)N1C)C)-c1ccccc1
InChI:   InChI=1/C20H24N5PS2/c1-5-24(6-2)26(27)18-15(3)22-25(16-11-8-7-9-12-16)20(18)21-19(23(26)4)17-13-10-14-28-17/h7-14H,5-6H2,1-4H3/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.553 g/mol  logS: -5.41145  SlogP: 4.54252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188765  Sterimol/B1: 4.45763  Sterimol/B2: 4.99019  Sterimol/B3: 5.51445
  Sterimol/B4: 8.87852  Sterimol/L: 15.9688 
 
 Surface and Volume Properties
  Accessible surface: 650.515  Positive charged surface: 355.194  Negative charged surface: 295.321  Volume: 400.625
  Hydrophobic surface: 551.773  Hydrophilic surface: 98.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.