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PUBCHEM-ZINC01214283

 MMsINC code: MMs02789077
Type: Neutral
Formula: C16H10BrNO2S2
SMILES:   Brc1ccc(N2C(=O)/C(/SC2=S)=C\c2cc(O)ccc2)cc1
InChI:   InChI=1/C16H10BrNO2S2/c17-11-4-6-12(7-5-11)18-15(20)14(22-16(18)21)9-10-2-1-3-13(19)8-10/h1-9,19H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.297 g/mol  logS: -6.79025  SlogP: 4.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928315  Sterimol/B1: 2.43002  Sterimol/B2: 3.3567  Sterimol/B3: 4.60087
  Sterimol/B4: 7.28713  Sterimol/L: 15.475 
 
 Surface and Volume Properties
  Accessible surface: 566.492  Positive charged surface: 214.14  Negative charged surface: 352.352  Volume: 302.25
  Hydrophobic surface: 385.245  Hydrophilic surface: 181.247
 
 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.