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OTAVA-ZINC01926286

 MMsINC code: MMs02568237
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)N(C)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C14H12BrNO4S/c1-16(13-5-3-2-4-12(13)14(17)18)21(19,20)11-8-6-10(15)7-9-11/h2-9H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=62.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.18209  SlogP: 2.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130295  Sterimol/B1: 2.14241  Sterimol/B2: 2.74187  Sterimol/B3: 5.44581
  Sterimol/B4: 6.63934  Sterimol/L: 14.3726 
 
 Surface and Volume Properties
  Accessible surface: 509.91  Positive charged surface: 238.042  Negative charged surface: 271.868  Volume: 282.75
  Hydrophobic surface: 393.177  Hydrophilic surface: 116.733
 
 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


MMs02568238
OTAVA-ZINC01926286