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CHEMBLOCK-ZINC01102480

 MMsINC code: MMs00516465
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc(C)c(C)c2C(OC)=O)ccc1
InChI:   InChI=1/C16H16BrNO4S/c1-9-10(2)23-15(14(9)16(20)21-3)18-13(19)8-22-12-6-4-5-11(17)7-12/h4-7H,8H2,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -5.34268  SlogP: 3.93154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141471  Sterimol/B1: 3.01153  Sterimol/B2: 3.13854  Sterimol/B3: 5.30226
  Sterimol/B4: 6.05041  Sterimol/L: 17.0738 
 
 Surface and Volume Properties
  Accessible surface: 622.702  Positive charged surface: 320.53  Negative charged surface: 302.172  Volume: 323
  Hydrophobic surface: 541.57  Hydrophilic surface: 81.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.