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ENAMINE-ZINC06581648

 MMsINC code: MMs01676979
Type: Neutral
Formula: C13H9BrClN3O2S
SMILES:   Brc1cc(Cl)c(S(=O)(=O)Nc2cc3n[nH]cc3cc2)cc1
InChI:   InChI=1/C13H9BrClN3O2S/c14-9-2-4-13(11(15)5-9)21(19,20)18-10-3-1-8-7-16-17-12(8)6-10/h1-7,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.657 g/mol  logS: -5.15412  SlogP: 3.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101624  Sterimol/B1: 3.80479  Sterimol/B2: 4.11149  Sterimol/B3: 5.00622
  Sterimol/B4: 5.18796  Sterimol/L: 14.2828 
 
 Surface and Volume Properties
  Accessible surface: 509.965  Positive charged surface: 179.249  Negative charged surface: 325.186  Volume: 275.5
  Hydrophobic surface: 335.991  Hydrophilic surface: 173.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.