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MAYBRIDGE-ZINC01037832

MMsINC code: MMs02152437

Type: Neutral
Formula: C19H20O3S2
SMILES:   s1c(c2c(C(=O)CC(C2)(C)C)c1SC)C(OCc1ccccc1)=O
InChI:   InChI=1/C19H20O3S2/c1-19(2)9-13-15(14(20)10-19)18(23-3)24-16(13)17(21)22-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -6.27675  SlogP: 5.24847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699593  Sterimol/B1: 2.27277  Sterimol/B2: 3.52249  Sterimol/B3: 3.91608
  Sterimol/B4: 10.0614  Sterimol/L: 16.3884 
 
 Surface and Volume Properties
  Accessible surface: 611.908  Positive charged surface: 343.361  Negative charged surface: 268.547  Volume: 334.75
  Hydrophobic surface: 479.964  Hydrophilic surface: 131.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.