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CHEMBLOCK-ZINC04632179

 MMsINC code: MMs00567269
Type: Neutral
Formula: C16H13BrN2OS2
SMILES:   Brc1sc(cc1)C(=O)CSc1nc(cn1C)-c1ccccc1
InChI:   InChI=1/C16H13BrN2OS2/c1-19-9-12(11-5-3-2-4-6-11)18-16(19)21-10-13(20)14-7-8-15(17)22-14/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.329 g/mol  logS: -7.209  SlogP: 5.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574824  Sterimol/B1: 1.969  Sterimol/B2: 2.37533  Sterimol/B3: 2.51261
  Sterimol/B4: 10.312  Sterimol/L: 16.7528 
 
 Surface and Volume Properties
  Accessible surface: 603.465  Positive charged surface: 274.599  Negative charged surface: 328.865  Volume: 319.125
  Hydrophobic surface: 514.852  Hydrophilic surface: 88.613
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.