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PUBCHEM-ZINC02616660

 MMsINC code: MMs02907567
Type: Neutral
Formula: C17H14BrN3O4S2
SMILES:   Brc1ccc(OC)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H14BrN3O4S2/c1-25-12-4-7-15(18)14(10-12)16(22)20-11-2-5-13(6-3-11)27(23,24)21-17-19-8-9-26-17/h2-10H,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.352 g/mol  logS: -5.62885  SlogP: 3.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288157  Sterimol/B1: 3.09961  Sterimol/B2: 3.29089  Sterimol/B3: 3.77161
  Sterimol/B4: 8.19049  Sterimol/L: 17.1666 
 
 Surface and Volume Properties
  Accessible surface: 640.882  Positive charged surface: 329.69  Negative charged surface: 311.192  Volume: 354
  Hydrophobic surface: 492.07  Hydrophilic surface: 148.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.