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PUBCHEM-ZINC02940561

 MMsINC code: MMs02963495
Type: Neutral
Formula: C16H22BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C16H22BrNO3S/c1-12-4-2-3-5-15(12)18-16(19)10-11-22(20,21)14-8-6-13(17)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,19)/t12-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.326 g/mol  logS: -4.34336  SlogP: 3.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557056  Sterimol/B1: 2.13143  Sterimol/B2: 3.68612  Sterimol/B3: 4.72616
  Sterimol/B4: 6.77174  Sterimol/L: 18.6545 
 
 Surface and Volume Properties
  Accessible surface: 606.09  Positive charged surface: 327.825  Negative charged surface: 278.265  Volume: 326
  Hydrophobic surface: 495.88  Hydrophilic surface: 110.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.