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CHEMDIV-ZINC04668538

 MMsINC code: MMs00940687
Type: Ionized
Formula: C14H17BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)[O-])cc1
InChI:   InChI=1/C14H18BrNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)/p-1/t10-,11+

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Potential Energy
Epot(MMFF94)=7.65457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.263 g/mol  logS: -3.35827  SlogP: 1.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157568  Sterimol/B1: 2.53628  Sterimol/B2: 4.6877  Sterimol/B3: 5.11454
  Sterimol/B4: 5.57383  Sterimol/L: 14.6455 
 
 Surface and Volume Properties
  Accessible surface: 554.651  Positive charged surface: 258.598  Negative charged surface: 296.053  Volume: 295.25
  Hydrophobic surface: 396.224  Hydrophilic surface: 158.427
 
 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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MMs00940686
CHEMDIV-ZINC04668538