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IBS-ZINC05478166

 MMsINC code: MMs01951598
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c2c(nc(SC)nc2NCCOC)c2c3c(CCC3)c(nc12)-c1occc1
InChI:   InChI=1/C20H20N4O2S2/c1-25-10-8-21-18-17-16(23-20(24-18)27-2)14-11-5-3-6-12(11)15(22-19(14)28-17)13-7-4-9-26-13/h4,7,9H,3,5-6,8,10H2,1-2H3,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.99371  SlogP: 4.76834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190788  Sterimol/B1: 2.15857  Sterimol/B2: 2.4987  Sterimol/B3: 3.5113
  Sterimol/B4: 10.021  Sterimol/L: 18.3796 
 
 Surface and Volume Properties
  Accessible surface: 680.088  Positive charged surface: 437.444  Negative charged surface: 237.235  Volume: 376.25
  Hydrophobic surface: 551.383  Hydrophilic surface: 128.705
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.