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PUBCHEM-ZINC05295239

 MMsINC code: MMs03234410
Type: Neutral
Formula: C20H23BrN4O6S
SMILES:   Brc1ccc(OCC(O)Cn2c3c(nc2SC(C(OCC)=O)C)N(C)C(=O)NC3=O)cc1
InChI:   InChI=1/C20H23BrN4O6S/c1-4-30-18(28)11(2)32-20-22-16-15(17(27)23-19(29)24(16)3)25(20)9-13(26)10-31-14-7-5-12(21)6-8-14/h5-8,11,13,26H,4,9-10H2,1-3H3,(H,23,27,29)/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.396 g/mol  logS: -6.21262  SlogP: 2.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518984  Sterimol/B1: 2.51419  Sterimol/B2: 3.11617  Sterimol/B3: 4.45914
  Sterimol/B4: 12.0143  Sterimol/L: 20.9255 
 
 Surface and Volume Properties
  Accessible surface: 769.196  Positive charged surface: 452.148  Negative charged surface: 317.048  Volume: 427.25
  Hydrophobic surface: 513.637  Hydrophilic surface: 255.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.