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CHEMBRIDGE-ZINC01781427

 MMsINC code: MMs00697309
Type: Neutral
Formula: C16H9BrN2O4S2
SMILES:   Brc1ccc(N2C(=O)/C(/SC2=S)=C\c2cc([N+](=O)[O-])c(O)cc2)cc1
InChI:   InChI=1/C16H9BrN2O4S2/c17-10-2-4-11(5-3-10)18-15(21)14(25-16(18)24)8-9-1-6-13(20)12(7-9)19(22)23/h1-8,20H/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.294 g/mol  logS: -7.58048  SlogP: 4.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476459  Sterimol/B1: 2.47351  Sterimol/B2: 4.45024  Sterimol/B3: 4.99794
  Sterimol/B4: 5.00405  Sterimol/L: 18.5297 
 
 Surface and Volume Properties
  Accessible surface: 587.438  Positive charged surface: 199.239  Negative charged surface: 388.2  Volume: 323.125
  Hydrophobic surface: 349.522  Hydrophilic surface: 237.916
 
 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.