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OTAVA-ZINC01806867

 MMsINC code: MMs02564519
Type: Neutral
Formula: C18H11BrN2O3S
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=O)N(c3ccccc3C)C/2=O)cc1
InChI:   InChI=1/C18H11BrN2O3S/c1-9-4-2-3-5-13(9)21-17(23)15(25-18(21)24)14-11-8-10(19)6-7-12(11)20-16(14)22/h2-8H,1H3,(H,20,22)/b15-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.267 g/mol  logS: -6.41991  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994122  Sterimol/B1: 2.38496  Sterimol/B2: 4.37447  Sterimol/B3: 5.97056
  Sterimol/B4: 7.18076  Sterimol/L: 14.8769 
 
 Surface and Volume Properties
  Accessible surface: 563.437  Positive charged surface: 232.129  Negative charged surface: 331.308  Volume: 323
  Hydrophobic surface: 406.092  Hydrophilic surface: 157.345
 
 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.