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CHEMDIV-ZINC00227478

 MMsINC code: MMs00844691
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cc(CC(C)C)c(C(O)=O)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C17H19NO3S/c1-10(2)7-13-9-22-16(14(13)17(20)21)18-15(19)12-6-4-5-11(3)8-12/h4-6,8-10H,7H2,1-3H3,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.46933  SlogP: 4.20549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333092  Sterimol/B1: 3.08631  Sterimol/B2: 3.31136  Sterimol/B3: 3.43821
  Sterimol/B4: 6.00458  Sterimol/L: 17.368 
 
 Surface and Volume Properties
  Accessible surface: 562.342  Positive charged surface: 315.064  Negative charged surface: 247.279  Volume: 302
  Hydrophobic surface: 416.349  Hydrophilic surface: 145.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00844692
CHEMDIV-ZINC00227478