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ENAMINE-ZINC03441057

 MMsINC code: MMs01444102
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccccc1S(=O)(=O)Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C14H12BrNO4S/c15-12-3-1-2-4-13(12)21(19,20)16-11-7-5-10(6-8-11)9-14(17)18/h1-8,16H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=40.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.16798  SlogP: 2.87697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156757  Sterimol/B1: 2.57907  Sterimol/B2: 3.18728  Sterimol/B3: 5.0437
  Sterimol/B4: 6.63876  Sterimol/L: 14.1437 
 
 Surface and Volume Properties
  Accessible surface: 509.2  Positive charged surface: 245.121  Negative charged surface: 264.079  Volume: 280.75
  Hydrophobic surface: 344.056  Hydrophilic surface: 165.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01444103
ENAMINE-ZINC03441057