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ASINEX-ZINC00783250

 MMsINC code: MMs00162267
Type: Neutral
Formula: C20H20N2O2S2
SMILES:   s1c2CCCCc2c2c1nc(nc2SCC(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C20H20N2O2S2/c1-12-21-19(18-15-5-3-4-6-17(15)26-20(18)22-12)25-11-16(23)13-7-9-14(24-2)10-8-13/h7-10H,3-6,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -7.11606  SlogP: 4.86206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122941  Sterimol/B1: 2.30592  Sterimol/B2: 2.94804  Sterimol/B3: 2.97211
  Sterimol/B4: 9.3465  Sterimol/L: 19.1931 
 
 Surface and Volume Properties
  Accessible surface: 638.037  Positive charged surface: 416.812  Negative charged surface: 215.906  Volume: 354.625
  Hydrophobic surface: 536.285  Hydrophilic surface: 101.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.