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COMGENEX-ZINC04458877

 MMsINC code: MMs01140295
Type: Neutral
Formula: C16H16BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CC1CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H16BrN3O2S/c17-13-3-1-2-12(8-13)15(22)20(9-11-4-5-11)10-14(21)19-16-18-6-7-23-16/h1-3,6-8,11H,4-5,9-10H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.293 g/mol  logS: -4.61192  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951055  Sterimol/B1: 3.43715  Sterimol/B2: 3.6284  Sterimol/B3: 4.93162
  Sterimol/B4: 8.109  Sterimol/L: 14.8469 
 
 Surface and Volume Properties
  Accessible surface: 595.547  Positive charged surface: 300.427  Negative charged surface: 295.12  Volume: 324
  Hydrophobic surface: 462.517  Hydrophilic surface: 133.03
 
 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.