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ENAMINE-ZINC02656166

 MMsINC code: MMs01279056
Type: Neutral
Formula: C10H12BrNO5S
SMILES:   Brc1ccc(S(=O)(=O)NCCOC)cc1C(O)=O
InChI:   InChI=1/C10H12BrNO5S/c1-17-5-4-12-18(15,16)7-2-3-9(11)8(6-7)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=29.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.178 g/mol  logS: -2.42529  SlogP: 1.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155367  Sterimol/B1: 3.03921  Sterimol/B2: 4.63137  Sterimol/B3: 4.66836
  Sterimol/B4: 6.04081  Sterimol/L: 13.9508 
 
 Surface and Volume Properties
  Accessible surface: 496.875  Positive charged surface: 277.772  Negative charged surface: 219.103  Volume: 246.125
  Hydrophobic surface: 325.91  Hydrophilic surface: 170.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01279057
ENAMINE-ZINC02656166