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PUBCHEM-ZINC02856020

 MMsINC code: MMs02941105
Type: Neutral
Formula: C16H15BrClN3O2S
SMILES:   Brc1cc(Cl)c(NC(=S)N2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C16H15BrClN3O2S/c17-11-3-4-13(12(18)10-11)19-16(24)21-7-5-20(6-8-21)15(22)14-2-1-9-23-14/h1-4,9-10H,5-8H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.738 g/mol  logS: -6.33535  SlogP: 3.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881181  Sterimol/B1: 3.59737  Sterimol/B2: 3.85157  Sterimol/B3: 5.0515
  Sterimol/B4: 6.15792  Sterimol/L: 17.7122 
 
 Surface and Volume Properties
  Accessible surface: 602.493  Positive charged surface: 255.289  Negative charged surface: 347.204  Volume: 336.375
  Hydrophobic surface: 494.498  Hydrophilic surface: 107.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.