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CHEMBRIDGE-ZINC01781479

 MMsINC code: MMs00697312
Type: Neutral
Formula: C18H11BrN2O3S
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/2\SC(=O)N(Cc3ccccc3)C\2=O)cc1
InChI:   InChI=1/C18H11BrN2O3S/c19-11-6-7-13-12(8-11)14(16(22)20-13)15-17(23)21(18(24)25-15)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,22)/b15-14+

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Potential Energy
Epot(MMFF94)=49.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.267 g/mol  logS: -6.20348  SlogP: 4.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794309  Sterimol/B1: 2.34773  Sterimol/B2: 3.84084  Sterimol/B3: 5.55101
  Sterimol/B4: 5.99059  Sterimol/L: 15.6995 
 
 Surface and Volume Properties
  Accessible surface: 579.951  Positive charged surface: 251.222  Negative charged surface: 328.729  Volume: 322.625
  Hydrophobic surface: 410.88  Hydrophilic surface: 169.071
 
 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.