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PUBCHEM-ZINC01057755

MMsINC code: MMs02762153

Type: Neutral
Formula: C17H15BrO3S
SMILES:   Brc1ccc(cc1)C(=O)CC(Sc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C17H15BrO3S/c1-11-3-2-4-14(9-11)22-16(17(20)21)10-15(19)12-5-7-13(18)8-6-12/h2-9,16H,10H2,1H3,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.274 g/mol  logS: -5.9476  SlogP: 4.57582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567946  Sterimol/B1: 2.55358  Sterimol/B2: 2.61395  Sterimol/B3: 4.79413
  Sterimol/B4: 6.95482  Sterimol/L: 18.4848 
 
 Surface and Volume Properties
  Accessible surface: 579.465  Positive charged surface: 263.594  Negative charged surface: 315.871  Volume: 312
  Hydrophobic surface: 454.602  Hydrophilic surface: 124.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02762154
PUBCHEM-ZINC01057755