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CHEMDIV-ZINC04733925

 MMsINC code: MMs00946085
Type: Tautomer
Formula: C18H14BrN3S
SMILES:   BrC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1ccsc1
InChI:   InChI=1/C18H14BrN3S/c1-12-2-5-15(6-3-12)20-18-17(13-8-9-23-11-13)21-16-7-4-14(19)10-22(16)18/h2-11,20H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.301 g/mol  logS: -6.22923  SlogP: 5.99262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122374  Sterimol/B1: 2.65946  Sterimol/B2: 4.93328  Sterimol/B3: 6.92457
  Sterimol/B4: 7.41468  Sterimol/L: 13.0485 
 
 Surface and Volume Properties
  Accessible surface: 583.086  Positive charged surface: 242.909  Negative charged surface: 335.988  Volume: 323.25
  Hydrophobic surface: 548.774  Hydrophilic surface: 34.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00946084
CHEMDIV-ZINC04733925