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PUBCHEM-ZINC06883398

 MMsINC code: MMs03887483
Type: Neutral
Formula: C10H11BrN4O2S2
SMILES:   Brc1ccc(OCC(=O)NC(=S)NNC(=S)N)cc1
InChI:   InChI=1/C10H11BrN4O2S2/c11-6-1-3-7(4-2-6)17-5-8(16)13-10(19)15-14-9(12)18/h1-4H,5H2,(H3,12,14,18)(H2,13,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.26 g/mol  logS: -5.06534  SlogP: 0.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289587  Sterimol/B1: 2.37432  Sterimol/B2: 2.37579  Sterimol/B3: 4.14237
  Sterimol/B4: 6.47589  Sterimol/L: 18.084 
 
 Surface and Volume Properties
  Accessible surface: 553.223  Positive charged surface: 219.016  Negative charged surface: 334.207  Volume: 272
  Hydrophobic surface: 265.497  Hydrophilic surface: 287.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.