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ENAMINE-ZINC03408649

 MMsINC code: MMs01424324
Type: Neutral
Formula: C20H19BrN4O4S
SMILES:   Brc1cc2c(ncnc2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChI:   InChI=1/C20H19BrN4O4S/c21-14-3-8-18-17(11-14)20(23-13-22-18)29-12-19(26)24-15-4-6-16(7-5-15)30(27,28)25-9-1-2-10-25/h3-8,11,13H,1-2,9-10,12H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.366 g/mol  logS: -6.04882  SlogP: 3.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407108  Sterimol/B1: 4.17816  Sterimol/B2: 4.59689  Sterimol/B3: 5.25381
  Sterimol/B4: 5.93564  Sterimol/L: 20.9314 
 
 Surface and Volume Properties
  Accessible surface: 717.75  Positive charged surface: 405.453  Negative charged surface: 307.143  Volume: 393.5
  Hydrophobic surface: 540.441  Hydrophilic surface: 177.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.