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PUBCHEM-ZINC01188011

 MMsINC code: MMs02785057
Type: Neutral
Formula: C18H13BrClN3O3S
SMILES:   Brc1ccc(cc1S(=O)(=O)Nc1ncccc1)C(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C18H13BrClN3O3S/c19-15-9-4-12(18(24)22-14-7-5-13(20)6-8-14)11-16(15)27(25,26)23-17-3-1-2-10-21-17/h1-11H,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=55.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.743 g/mol  logS: -5.89451  SlogP: 4.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102323  Sterimol/B1: 2.8458  Sterimol/B2: 3.05152  Sterimol/B3: 5.43206
  Sterimol/B4: 8.02237  Sterimol/L: 17.3748 
 
 Surface and Volume Properties
  Accessible surface: 629.786  Positive charged surface: 264.64  Negative charged surface: 365.146  Volume: 356.25
  Hydrophobic surface: 517.654  Hydrophilic surface: 112.132
 
 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.