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ENAMINE-ZINC03349747

 MMsINC code: MMs01388849
Type: Ionized
Formula: C14H10BrClNO4S-
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2Cl)C)cc1C(=O)[O-]
InChI:   InChI=1/C14H11BrClNO4S/c1-8-2-5-13(12(16)6-8)17-22(20,21)9-3-4-11(15)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=39.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.66 g/mol  logS: -5.57517  SlogP: 2.57522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253661  Sterimol/B1: 4.39681  Sterimol/B2: 4.48221  Sterimol/B3: 4.54673
  Sterimol/B4: 6.23371  Sterimol/L: 12.0241 
 
 Surface and Volume Properties
  Accessible surface: 509.679  Positive charged surface: 181.662  Negative charged surface: 328.017  Volume: 296.25
  Hydrophobic surface: 362.727  Hydrophilic surface: 146.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01388848
ENAMINE-ZINC03349747