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PUBCHEM-ZINC02697017

 MMsINC code: MMs02911206
Type: Neutral
Formula: C18H15BrN2O4S
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=C(/C(=O)NC1CCS(=O)(=O)C1)\C#N
InChI:   InChI=1/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22)/b13-9-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.298 g/mol  logS: -6.12271  SlogP: 2.91938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702064  Sterimol/B1: 2.38133  Sterimol/B2: 2.8339  Sterimol/B3: 4.41142
  Sterimol/B4: 8.98115  Sterimol/L: 15.7024 
 
 Surface and Volume Properties
  Accessible surface: 622.607  Positive charged surface: 269.301  Negative charged surface: 353.305  Volume: 346.875
  Hydrophobic surface: 450.979  Hydrophilic surface: 171.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.