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NCID-ZINC01701392

 MMsINC code: MMs02330973
Type: Tautomer
Formula: C10H11BrO2S
SMILES:   Brc1sc(cc1C)/C(/O)=C(/C(=O)C)\C
InChI:   InChI=1/C10H11BrO2S/c1-5-4-8(14-10(5)11)9(13)6(2)7(3)12/h4,13H,1-3H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.166 g/mol  logS: -3.26279  SlogP: 3.69702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858065  Sterimol/B1: 2.53192  Sterimol/B2: 4.14025  Sterimol/B3: 4.24624
  Sterimol/B4: 4.68832  Sterimol/L: 11.5781 
 
 Surface and Volume Properties
  Accessible surface: 426.198  Positive charged surface: 193.038  Negative charged surface: 233.161  Volume: 213.375
  Hydrophobic surface: 370.29  Hydrophilic surface: 55.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02330970
NCID-ZINC01701392