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PUBCHEM-ZINC04744691

 MMsINC code: MMs03165063
Type: Neutral
Formula: C12H15BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)N2CCN=C2C)cc1OCC
InChI:   InChI=1/C12H15BrN2O3S/c1-3-18-12-8-10(4-5-11(12)13)19(16,17)15-7-6-14-9(15)2/h4-5,8H,3,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.233 g/mol  logS: -3.42302  SlogP: 2.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990659  Sterimol/B1: 3.25858  Sterimol/B2: 3.53992  Sterimol/B3: 4.34678
  Sterimol/B4: 6.79634  Sterimol/L: 13.0885 
 
 Surface and Volume Properties
  Accessible surface: 514.49  Positive charged surface: 280.772  Negative charged surface: 233.718  Volume: 271.875
  Hydrophobic surface: 413.206  Hydrophilic surface: 101.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.