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PUBCHEM-ZINC00515020

 MMsINC code: MMs02697917
Type: Neutral
Formula: C10H12BrN3OS
SMILES:   Brc1ccc(nc1C)NC(=S)NC(=O)CC
InChI:   InChI=1/C10H12BrN3OS/c1-3-9(15)14-10(16)13-8-5-4-7(11)6(2)12-8/h4-5H,3H2,1-2H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.196 g/mol  logS: -3.71649  SlogP: 2.37552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129347  Sterimol/B1: 2.41725  Sterimol/B2: 2.50235  Sterimol/B3: 3.40068
  Sterimol/B4: 5.28601  Sterimol/L: 16.0082 
 
 Surface and Volume Properties
  Accessible surface: 476.201  Positive charged surface: 257.188  Negative charged surface: 219.012  Volume: 236.25
  Hydrophobic surface: 332.692  Hydrophilic surface: 143.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.