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PUBCHEM-ZINC01204162

 MMsINC code: MMs02787336
Type: Neutral
Formula: C16H12BrNO2S2
SMILES:   Brc1cc(ccc1-c1oc(cc1)\C=C/1\SC(=S)N(C)C\1=O)C
InChI:   InChI=1/C16H12BrNO2S2/c1-9-3-5-11(12(17)7-9)13-6-4-10(20-13)8-14-15(19)18(2)16(21)22-14/h3-8H,1-2H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.313 g/mol  logS: -7.94901  SlogP: 4.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527093  Sterimol/B1: 3.1128  Sterimol/B2: 3.24894  Sterimol/B3: 4.32729
  Sterimol/B4: 7.52858  Sterimol/L: 16.3192 
 
 Surface and Volume Properties
  Accessible surface: 564.797  Positive charged surface: 262.658  Negative charged surface: 302.139  Volume: 314
  Hydrophobic surface: 427.184  Hydrophilic surface: 137.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.