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PUBCHEM-ZINC02617856

 MMsINC code: MMs02907607
Type: Neutral
Formula: C19H14BrN3O4S2
SMILES:   Brc1cc2c(oc(C(=O)Nc3ccc(S(=O)(=O)Nc4sccn4)cc3)c2C)cc1
InChI:   InChI=1/C19H14BrN3O4S2/c1-11-15-10-12(20)2-7-16(15)27-17(11)18(24)22-13-3-5-14(6-4-13)29(25,26)23-19-21-8-9-28-19/h2-10H,1H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=63.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.374 g/mol  logS: -7.33719  SlogP: 5.01332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839311  Sterimol/B1: 2.32551  Sterimol/B2: 4.23929  Sterimol/B3: 5.90504
  Sterimol/B4: 6.45179  Sterimol/L: 19.5209 
 
 Surface and Volume Properties
  Accessible surface: 674.433  Positive charged surface: 313.926  Negative charged surface: 354.416  Volume: 373.875
  Hydrophobic surface: 515.687  Hydrophilic surface: 158.746
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.