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ENAMINE-ZINC03167909

 MMsINC code: MMs01293262
Type: Neutral
Formula: C9H9Br2NO4S
SMILES:   BrC(C(Br)C(O)=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=34.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.048 g/mol  logS: -3.76795  SlogP: 2.1335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101488  Sterimol/B1: 2.43833  Sterimol/B2: 3.68647  Sterimol/B3: 3.98777
  Sterimol/B4: 5.53799  Sterimol/L: 13.6468 
 
 Surface and Volume Properties
  Accessible surface: 461.893  Positive charged surface: 172.336  Negative charged surface: 289.557  Volume: 240.125
  Hydrophobic surface: 122.669  Hydrophilic surface: 339.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01293263
ENAMINE-ZINC03167909