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CHEMBLOCK-ZINC00644466

 MMsINC code: MMs00505976
Type: Neutral
Formula: C14H12BrN3O3S
SMILES:   Brc1cc(S(=O)(=O)n2nnc3c2cccc3)c(OCC)cc1
InChI:   InChI=1/C14H12BrN3O3S/c1-2-21-13-8-7-10(15)9-14(13)22(19,20)18-12-6-4-3-5-11(12)16-17-18/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.238 g/mol  logS: -4.5656  SlogP: 2.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12604  Sterimol/B1: 2.4917  Sterimol/B2: 3.72375  Sterimol/B3: 3.90079
  Sterimol/B4: 7.7905  Sterimol/L: 14.5055 
 
 Surface and Volume Properties
  Accessible surface: 502.57  Positive charged surface: 192.486  Negative charged surface: 310.084  Volume: 285.625
  Hydrophobic surface: 370.958  Hydrophilic surface: 131.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.