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ENAMINE-ZINC04200435

 MMsINC code: MMs01533196
Type: Neutral
Formula: C9H10BrNO4S
SMILES:   Brc1ccc(cc1S(=O)(=O)N(C)C)C(O)=O
InChI:   InChI=1/C9H10BrNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=45.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.152 g/mol  logS: -2.35823  SlogP: 1.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953772  Sterimol/B1: 3.17699  Sterimol/B2: 4.0385  Sterimol/B3: 4.23477
  Sterimol/B4: 4.60083  Sterimol/L: 12.6176 
 
 Surface and Volume Properties
  Accessible surface: 421.309  Positive charged surface: 228.006  Negative charged surface: 193.303  Volume: 217.25
  Hydrophobic surface: 270.748  Hydrophilic surface: 150.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01533197
ENAMINE-ZINC04200435