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NCID-ZINC01737695

 MMsINC code: MMs02358545
Type: Neutral
Formula: C11H15BrO3S
SMILES:   Brc1ccc(S(OC(CCC)C)(=O)=O)cc1
InChI:   InChI=1/C11H15BrO3S/c1-3-4-9(2)15-16(13,14)11-7-5-10(12)6-8-11/h5-9H,3-4H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.208 g/mol  logS: -4.24193  SlogP: 3.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888636  Sterimol/B1: 3.25095  Sterimol/B2: 3.79314  Sterimol/B3: 4.03568
  Sterimol/B4: 4.58968  Sterimol/L: 15.2091 
 
 Surface and Volume Properties
  Accessible surface: 466.729  Positive charged surface: 221.549  Negative charged surface: 245.18  Volume: 242.5
  Hydrophobic surface: 365.318  Hydrophilic surface: 101.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.