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ENAMINE-ZINC03166687

 MMsINC code: MMs01292872
Type: Neutral
Formula: C14H19BrN4O4S
SMILES:   Brc1ccc(nc1)NC(=O)NC(=O)N(S(=O)(=O)C)C1CCCCC1
InChI:   InChI=1/C14H19BrN4O4S/c1-24(22,23)19(11-5-3-2-4-6-11)14(21)18-13(20)17-12-8-7-10(15)9-16-12/h7-9,11H,2-6H2,1H3,(H2,16,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.3 g/mol  logS: -3.38847  SlogP: 2.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780981  Sterimol/B1: 2.39713  Sterimol/B2: 3.0104  Sterimol/B3: 4.61197
  Sterimol/B4: 8.52562  Sterimol/L: 16.3654 
 
 Surface and Volume Properties
  Accessible surface: 589.362  Positive charged surface: 313.859  Negative charged surface: 275.502  Volume: 322
  Hydrophobic surface: 451.609  Hydrophilic surface: 137.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.