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CHEMBLOCK-ZINC00040042

 MMsINC code: MMs00488040
Type: Ionized
Formula: C10H9BrNO3S-
SMILES:   Brc1cc(C2SCC(N2)C(=O)[O-])c(O)cc1
InChI:   InChI=1/C10H10BrNO3S/c11-5-1-2-8(13)6(3-5)9-12-7(4-16-9)10(14)15/h1-3,7,9,12-13H,4H2,(H,14,15)/p-1/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.156 g/mol  logS: -3.13156  SlogP: 0.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112823  Sterimol/B1: 3.73082  Sterimol/B2: 4.05464  Sterimol/B3: 4.48927
  Sterimol/B4: 4.99242  Sterimol/L: 12.6109 
 
 Surface and Volume Properties
  Accessible surface: 439.394  Positive charged surface: 177.184  Negative charged surface: 262.21  Volume: 221.5
  Hydrophobic surface: 281.797  Hydrophilic surface: 157.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00488039
CHEMBLOCK-ZINC00040042