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ENAMINE-ZINC05129874

 MMsINC code: MMs01591974
Type: Neutral
Formula: C14H10BrNO3S
SMILES:   Brc1sc(cc1)\C=C\C(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H10BrNO3S/c1-9-2-3-10(8-12(9)16(18)19)13(17)6-4-11-5-7-14(15)20-11/h2-8H,1H3/b6-4+

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Potential Energy
Epot(MMFF94)=78.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.208 g/mol  logS: -6.12253  SlogP: 4.62332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00475522  Sterimol/B1: 2.3997  Sterimol/B2: 2.50625  Sterimol/B3: 3.69607
  Sterimol/B4: 5.72567  Sterimol/L: 16.3833 
 
 Surface and Volume Properties
  Accessible surface: 527.985  Positive charged surface: 169.007  Negative charged surface: 358.978  Volume: 271.375
  Hydrophobic surface: 419.218  Hydrophilic surface: 108.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.