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CHEMDIV-ZINC06947451

 MMsINC code: MMs01067742
Type: Neutral
Formula: C20H22N4O2S
SMILES:   s1c2nc(nc(N3CCOCC3)c2c(C)c1C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C20H22N4O2S/c1-12-5-4-6-15(11-12)23-19(25)17-13(2)16-18(24-7-9-26-10-8-24)21-14(3)22-20(16)27-17/h4-6,11H,7-10H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.83241  SlogP: 3.70546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432567  Sterimol/B1: 2.96929  Sterimol/B2: 4.29856  Sterimol/B3: 5.47723
  Sterimol/B4: 5.58838  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 640.433  Positive charged surface: 418.018  Negative charged surface: 218.497  Volume: 359.125
  Hydrophobic surface: 551.451  Hydrophilic surface: 88.982
 
 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.