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ENAMINE-ZINC03576282

 MMsINC code: MMs01515942
Type: Neutral
Formula: C14H15BrN2O2S2
SMILES:   Brc1sc(cc1)C(NNS(=O)(=O)c1cc(ccc1C)C)=C
InChI:   InChI=1/C14H15BrN2O2S2/c1-9-4-5-10(2)13(8-9)21(18,19)17-16-11(3)12-6-7-14(15)20-12/h4-8,16-17H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.322 g/mol  logS: -5.37518  SlogP: 3.58124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137086  Sterimol/B1: 3.18933  Sterimol/B2: 3.37884  Sterimol/B3: 5.02119
  Sterimol/B4: 7.67987  Sterimol/L: 13.5403 
 
 Surface and Volume Properties
  Accessible surface: 564.832  Positive charged surface: 218.587  Negative charged surface: 346.245  Volume: 307.125
  Hydrophobic surface: 460.02  Hydrophilic surface: 104.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.