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PUBCHEM-ZINC02973730

 MMsINC code: MMs02970583
Type: Neutral
Formula: C16H18BrN3O3S
SMILES:   Brc1cc2c(NC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1
InChI:   InChI=1/C16H18BrN3O3S/c17-11-3-4-13-12(10-11)15(22)20(16(24)18-13)5-1-2-14(21)19-6-8-23-9-7-19/h3-4,10H,1-2,5-9H2,(H,18,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.308 g/mol  logS: -4.59901  SlogP: 2.2407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602504  Sterimol/B1: 2.9822  Sterimol/B2: 4.23772  Sterimol/B3: 4.79631
  Sterimol/B4: 5.61713  Sterimol/L: 18.0947 
 
 Surface and Volume Properties
  Accessible surface: 599.878  Positive charged surface: 343.983  Negative charged surface: 255.896  Volume: 331.75
  Hydrophobic surface: 445.549  Hydrophilic surface: 154.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.