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ENAMINE-ZINC03204162

 MMsINC code: MMs01305275
Type: Neutral
Formula: C26H22Br2N3PS
SMILES:   Brc1ccc(NP(=S)(Nc2ccc(Br)cc2)c2cc3c4c(n(c3cc2)CC)cccc4)cc1
InChI:   InChI=1/C26H22Br2N3PS/c1-2-31-25-6-4-3-5-23(25)24-17-22(15-16-26(24)31)32(33,29-20-11-7-18(27)8-12-20)30-21-13-9-19(28)10-14-21/h3-17H,2H2,1H3,(H2,29,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.331 g/mol  logS: -9.76028  SlogP: 8.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129165  Sterimol/B1: 2.45987  Sterimol/B2: 4.8847  Sterimol/B3: 7.14938
  Sterimol/B4: 8.53426  Sterimol/L: 19.4888 
 
 Surface and Volume Properties
  Accessible surface: 789.831  Positive charged surface: 320.066  Negative charged surface: 461.364  Volume: 482.5
  Hydrophobic surface: 698.13  Hydrophilic surface: 91.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.