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CHEMBLOCK-ZINC01023365

 MMsINC code: MMs00510473
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S\1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O2S/c1-13(2)15-6-4-14(5-7-15)12-18-19(23)22-20(25-18)21-16-8-10-17(24-3)11-9-16/h4-13H,1-3H3,(H,21,22,23)/b18-12+

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Potential Energy
Epot(MMFF94)=83.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.56403  SlogP: 4.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250235  Sterimol/B1: 2.51136  Sterimol/B2: 3.32108  Sterimol/B3: 4.30204
  Sterimol/B4: 5.28763  Sterimol/L: 20.2097 
 
 Surface and Volume Properties
  Accessible surface: 626.288  Positive charged surface: 403.027  Negative charged surface: 223.261  Volume: 338.75
  Hydrophobic surface: 469.13  Hydrophilic surface: 157.158
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.