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NCID-ZINC01643933

 MMsINC code: MMs02285188
Type: Neutral
Formula: C12H16BrNO2S
SMILES:   BrC1CCCCC1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H16BrNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.235 g/mol  logS: -3.27231  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176645  Sterimol/B1: 2.41591  Sterimol/B2: 3.48264  Sterimol/B3: 3.71439
  Sterimol/B4: 6.3406  Sterimol/L: 12.0427 
 
 Surface and Volume Properties
  Accessible surface: 466.724  Positive charged surface: 232.603  Negative charged surface: 234.121  Volume: 254
  Hydrophobic surface: 330.448  Hydrophilic surface: 136.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.