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IBS-ZINC02397629

 MMsINC code: MMs01850758
Type: Neutral
Formula: C17H13BrN4O3S3
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13BrN4O3S3/c18-12-3-1-11(2-4-12)15(23)21-16(26)20-13-5-7-14(8-6-13)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.418 g/mol  logS: -7.04196  SlogP: 3.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217586  Sterimol/B1: 3.05213  Sterimol/B2: 3.739  Sterimol/B3: 4.05937
  Sterimol/B4: 6.12164  Sterimol/L: 20.8386 
 
 Surface and Volume Properties
  Accessible surface: 666.703  Positive charged surface: 286.858  Negative charged surface: 379.846  Volume: 369.625
  Hydrophobic surface: 445.376  Hydrophilic surface: 221.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.