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APOLLO-ZINC02556000

 MMsINC code: MMs00053286
Type: Neutral
Formula: C13H10BrNO6S2
SMILES:   BrC([N+](=O)[O-])(COC(=O)c1sccc1)COC(=O)c1sccc1
InChI:   InChI=1/C13H10BrNO6S2/c14-13(15(18)19,7-20-11(16)9-3-1-5-22-9)8-21-12(17)10-4-2-6-23-10/h1-6H,7-8H2

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Potential Energy
Epot(MMFF94)=56.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.26 g/mol  logS: -5.46622  SlogP: 3.6112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138527  Sterimol/B1: 2.63813  Sterimol/B2: 3.74871  Sterimol/B3: 4.01608
  Sterimol/B4: 8.10304  Sterimol/L: 14.5137 
 
 Surface and Volume Properties
  Accessible surface: 582.231  Positive charged surface: 182.458  Negative charged surface: 399.773  Volume: 302.75
  Hydrophobic surface: 375.174  Hydrophilic surface: 207.057
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.