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PUBCHEM-ZINC01203064

 MMsINC code: MMs02787185
Type: Neutral
Formula: C16H12BrNO2S2
SMILES:   Brc1cc(C)c(cc1-c1oc(cc1)\C=C/1\SC(=S)NC\1=O)C
InChI:   InChI=1/C16H12BrNO2S2/c1-8-5-11(12(17)6-9(8)2)13-4-3-10(20-13)7-14-15(19)18-16(21)22-14/h3-7H,1-2H3,(H,18,19,21)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.313 g/mol  logS: -8.52892  SlogP: 4.81474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692205  Sterimol/B1: 2.44793  Sterimol/B2: 4.06866  Sterimol/B3: 5.24083
  Sterimol/B4: 7.22096  Sterimol/L: 15.7934 
 
 Surface and Volume Properties
  Accessible surface: 569.992  Positive charged surface: 240.727  Negative charged surface: 329.265  Volume: 310.625
  Hydrophobic surface: 386.873  Hydrophilic surface: 183.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.