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ASINEX-ZINC00851477

 MMsINC code: MMs00192735
Type: Neutral
Formula: C16H11BrClNO3S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2c(cccc2)c1O
InChI:   InChI=1/C16H11BrClNO3S/c17-14-9-15(12-3-1-2-4-13(12)16(14)20)19-23(21,22)11-7-5-10(18)6-8-11/h1-9,19-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.691 g/mol  logS: -6.38733  SlogP: 4.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311302  Sterimol/B1: 2.55302  Sterimol/B2: 5.01849  Sterimol/B3: 5.18252
  Sterimol/B4: 8.67379  Sterimol/L: 12.2147 
 
 Surface and Volume Properties
  Accessible surface: 536.516  Positive charged surface: 189.778  Negative charged surface: 338.891  Volume: 306
  Hydrophobic surface: 424.716  Hydrophilic surface: 111.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.