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ENAMINE-ZINC00842375

 MMsINC code: MMs01235777
Type: Neutral
Formula: C16H12BrN3O3S2
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12BrN3O3S2/c17-12-3-1-11(2-4-12)15(21)19-13-5-7-14(8-6-13)25(22,23)20-16-18-9-10-24-16/h1-10H,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.326 g/mol  logS: -5.57847  SlogP: 3.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345101  Sterimol/B1: 3.0256  Sterimol/B2: 4.01286  Sterimol/B3: 4.10468
  Sterimol/B4: 6.11041  Sterimol/L: 18.5101 
 
 Surface and Volume Properties
  Accessible surface: 602.86  Positive charged surface: 259.674  Negative charged surface: 343.185  Volume: 328.75
  Hydrophobic surface: 450.491  Hydrophilic surface: 152.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.