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IBS-ZINC02335214

 MMsINC code: MMs01835707
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2CCCc2c2c1nc(SCc1ccccc1)nc2NCCCOC
InChI:   InChI=1/C20H23N3OS2/c1-24-12-6-11-21-18-17-15-9-5-10-16(15)26-19(17)23-20(22-18)25-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -6.96943  SlogP: 5.18704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379889  Sterimol/B1: 1.969  Sterimol/B2: 3.62837  Sterimol/B3: 3.6345
  Sterimol/B4: 12.6343  Sterimol/L: 18.5299 
 
 Surface and Volume Properties
  Accessible surface: 696.563  Positive charged surface: 473.676  Negative charged surface: 217.352  Volume: 367.125
  Hydrophobic surface: 605.737  Hydrophilic surface: 90.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.