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PUBCHEM-ZINC06035575

 MMsINC code: MMs03505639
Type: Neutral
Formula: C16H10BrFN2O3S
SMILES:   Brc1cc(F)c(cc1)CSc1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H10BrFN2O3S/c17-11-3-1-10(12(18)6-11)7-24-16-20-19-15(23-16)9-2-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.235 g/mol  logS: -8.08342  SlogP: 4.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304698  Sterimol/B1: 2.74433  Sterimol/B2: 3.67973  Sterimol/B3: 3.74274
  Sterimol/B4: 4.84062  Sterimol/L: 21.2208 
 
 Surface and Volume Properties
  Accessible surface: 588.208  Positive charged surface: 263.172  Negative charged surface: 325.036  Volume: 306.375
  Hydrophobic surface: 428.195  Hydrophilic surface: 160.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.