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CHEMBRIDGE-ZINC00903749

 MMsINC code: MMs00645515
Type: Neutral
Formula: C20H24N2O3S2
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=S)NCc1ccccc1
InChI:   InChI=1/C20H24N2O3S2/c1-4-24-18(23)16-14-10-20(2,3)25-12-15(14)27-17(16)22-19(26)21-11-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -6.19409  SlogP: 4.79547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519298  Sterimol/B1: 2.51576  Sterimol/B2: 2.87234  Sterimol/B3: 4.58485
  Sterimol/B4: 10.1061  Sterimol/L: 19.2478 
 
 Surface and Volume Properties
  Accessible surface: 692.25  Positive charged surface: 429.479  Negative charged surface: 262.771  Volume: 376
  Hydrophobic surface: 497.37  Hydrophilic surface: 194.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.