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APOLLO-ZINC02381167

 MMsINC code: MMs00051656
Type: Neutral
Formula: C20H20Cl2N3O3PS2
SMILES:   Clc1ccccc1CSc1nc(nc(OP(=S)(OCC)OCC)n1)-c1ccc(Cl)cc1
InChI:   InChI=1/C20H20Cl2N3O3PS2/c1-3-26-29(30,27-4-2)28-19-23-18(14-9-11-16(21)12-10-14)24-20(25-19)31-13-15-7-5-6-8-17(15)22/h5-12H,3-4,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.41 g/mol  logS: -10.6881  SlogP: 7.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071634  Sterimol/B1: 2.34865  Sterimol/B2: 2.6417  Sterimol/B3: 5.39939
  Sterimol/B4: 13.8706  Sterimol/L: 18.3353 
 
 Surface and Volume Properties
  Accessible surface: 756.566  Positive charged surface: 366.973  Negative charged surface: 384.887  Volume: 433.375
  Hydrophobic surface: 581.136  Hydrophilic surface: 175.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.