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ENAMINE-ZINC02656166

 MMsINC code: MMs01279057
Type: Ionized
Formula: C10H11BrNO5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=16.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.17 g/mol  logS: -2.68574  SlogP: -0.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115815  Sterimol/B1: 3.44464  Sterimol/B2: 4.27468  Sterimol/B3: 4.81877
  Sterimol/B4: 5.42695  Sterimol/L: 14.3189 
 
 Surface and Volume Properties
  Accessible surface: 495.97  Positive charged surface: 238.32  Negative charged surface: 257.65  Volume: 246.5
  Hydrophobic surface: 325.291  Hydrophilic surface: 170.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01279056
ENAMINE-ZINC02656166