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NCID-ZINC01702294

 MMsINC code: MMs02331641
Type: Neutral
Formula: C25H21BrClNOS
SMILES:   Brc1cc2c(sc(COc3ccc(Cl)cc3)c2CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C25H21BrClNOS/c26-19-5-10-24-22(13-19)23(15-28-12-11-17-3-1-2-4-18(17)14-28)25(30-24)16-29-21-8-6-20(27)7-9-21/h1-10,13H,11-12,14-16H2

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Potential Energy
Epot(MMFF94)=96.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.872 g/mol  logS: -8.50441  SlogP: 8.25367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917138  Sterimol/B1: 2.59696  Sterimol/B2: 2.96251  Sterimol/B3: 4.84329
  Sterimol/B4: 11.1046  Sterimol/L: 17.413 
 
 Surface and Volume Properties
  Accessible surface: 717.154  Positive charged surface: 318.306  Negative charged surface: 396.541  Volume: 426.75
  Hydrophobic surface: 702.347  Hydrophilic surface: 14.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02331642
NCID-ZINC01702294