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PUBCHEM-ZINC06536039

 MMsINC code: MMs03786997
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccccc1C1Oc2c(C3N1NC(=C3)c1sccc1)cccc2
InChI:   InChI=1/C20H15BrN2OS/c21-15-8-3-1-6-13(15)20-23-17(14-7-2-4-9-18(14)24-20)12-16(22-23)19-10-5-11-25-19/h1-12,17,20,22H/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=118.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.323 g/mol  logS: -5.9497  SlogP: 5.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837412  Sterimol/B1: 2.54776  Sterimol/B2: 2.80409  Sterimol/B3: 4.62689
  Sterimol/B4: 11.1329  Sterimol/L: 14.3264 
 
 Surface and Volume Properties
  Accessible surface: 591.3  Positive charged surface: 257.014  Negative charged surface: 334.286  Volume: 340.875
  Hydrophobic surface: 565.325  Hydrophilic surface: 25.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.