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ENAMINE-ZINC03195395

 MMsINC code: MMs01302747
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.352 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: 0.184345  Sterimol/B1: 3.72578  Sterimol/B2: 4.56364  Sterimol/B3: 4.7288
  Sterimol/B4: 10.3846  Sterimol/L: 14.7159 
 
 Surface and Volume Properties
  Accessible surface: 630.209  Positive charged surface: 356.863  Negative charged surface: 273.346  Volume: 396.875
  Hydrophobic surface: 539.029  Hydrophilic surface: 91.18
 
 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.