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CHEMBRIDGE-ZINC00375514

 MMsINC code: MMs00611086
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C17H19NO3S2/c1-10(2)21-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-22-13/h5-10H,1-4H3,(H,18,19)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.14238  SlogP: 4.64354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268703  Sterimol/B1: 3.20674  Sterimol/B2: 3.78375  Sterimol/B3: 5.14023
  Sterimol/B4: 7.56225  Sterimol/L: 16.6077 
 
 Surface and Volume Properties
  Accessible surface: 619.036  Positive charged surface: 307.863  Negative charged surface: 311.173  Volume: 326
  Hydrophobic surface: 515.674  Hydrophilic surface: 103.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.