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PUBCHEM-ZINC03013753

 MMsINC code: MMs02979752
Type: Neutral
Formula: C17H15BrN2OS
SMILES:   Brc1cc(CNc2cc(ccc2)-c2nc(sc2)C)c(O)cc1
InChI:   InChI=1/C17H15BrN2OS/c1-11-20-16(10-22-11)12-3-2-4-15(8-12)19-9-13-7-14(18)5-6-17(13)21/h2-8,10,19,21H,9H2,1H3

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Potential Energy
Epot(MMFF94)=67.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.29 g/mol  logS: -4.93478  SlogP: 5.46512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658554  Sterimol/B1: 2.02328  Sterimol/B2: 4.11898  Sterimol/B3: 4.95141
  Sterimol/B4: 8.73864  Sterimol/L: 16.7081 
 
 Surface and Volume Properties
  Accessible surface: 593.659  Positive charged surface: 278.824  Negative charged surface: 314.835  Volume: 314
  Hydrophobic surface: 529.239  Hydrophilic surface: 64.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.