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APOLLO-ZINC00154147

 MMsINC code: MMs00044290
Type: Neutral
Formula: C8H7BrClNO4S
SMILES:   BrCc1c([N+](=O)[O-])cc(S(=O)(=O)C)cc1Cl
InChI:   InChI=1/C8H7BrClNO4S/c1-16(14,15)5-2-7(10)6(4-9)8(3-5)11(12)13/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.57 g/mol  logS: -4.11718  SlogP: 2.813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095752  Sterimol/B1: 2.07079  Sterimol/B2: 4.26194  Sterimol/B3: 4.7131
  Sterimol/B4: 5.31934  Sterimol/L: 12.391 
 
 Surface and Volume Properties
  Accessible surface: 430.994  Positive charged surface: 123.1  Negative charged surface: 307.893  Volume: 217
  Hydrophobic surface: 210.407  Hydrophilic surface: 220.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.