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ASINEX-ZINC00134138

 MMsINC code: MMs00080777
Type: Neutral
Formula: C12H10BrClN2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)CCl
InChI:   InChI=1/C12H10BrClN2OS/c13-9-3-1-8(2-4-9)5-10-7-15-12(18-10)16-11(17)6-14/h1-4,7H,5-6H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.648 g/mol  logS: -4.86986  SlogP: 3.67367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104684  Sterimol/B1: 2.7665  Sterimol/B2: 3.69031  Sterimol/B3: 4.6199
  Sterimol/B4: 5.00667  Sterimol/L: 16.383 
 
 Surface and Volume Properties
  Accessible surface: 517.025  Positive charged surface: 230.032  Negative charged surface: 286.993  Volume: 262.375
  Hydrophobic surface: 377.367  Hydrophilic surface: 139.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.