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ENAMINE-ZINC06646536

MMsINC code: MMs01689209

Type: Neutral
Formula: C16H11BrN2O3S
SMILES:   Brc1cc(ccc1OC)\C=C\c1sc2cc([N+](=O)[O-])ccc2n1
InChI:   InChI=1/C16H11BrN2O3S/c1-22-14-6-2-10(8-12(14)17)3-7-16-18-13-5-4-11(19(20)21)9-15(13)23-16/h2-9H,1H3/b7-3+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.245 g/mol  logS: -6.08009  SlogP: 5.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187567  Sterimol/B1: 2.37399  Sterimol/B2: 2.37513  Sterimol/B3: 3.39317
  Sterimol/B4: 6.02605  Sterimol/L: 19.887 
 
 Surface and Volume Properties
  Accessible surface: 587.585  Positive charged surface: 244.553  Negative charged surface: 343.032  Volume: 304.375
  Hydrophobic surface: 478.113  Hydrophilic surface: 109.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.