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ENAMINE-ZINC03252071

 MMsINC code: MMs01331284
Type: Neutral
Formula: C16H12BrClN4O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2sc(nc2Cl)Nc2ccccc2)cc1
InChI:   InChI=1/C16H12BrClN4O2S2/c17-11-6-8-13(9-7-11)26(23,24)22-19-10-14-15(18)21-16(25-14)20-12-4-2-1-3-5-12/h1-10,22H,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=88.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.787 g/mol  logS: -6.89319  SlogP: 4.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596227  Sterimol/B1: 3.26744  Sterimol/B2: 4.98626  Sterimol/B3: 5.911
  Sterimol/B4: 5.98882  Sterimol/L: 17.4865 
 
 Surface and Volume Properties
  Accessible surface: 664.21  Positive charged surface: 254.907  Negative charged surface: 409.304  Volume: 352.25
  Hydrophobic surface: 510.175  Hydrophilic surface: 154.035
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.