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NCID-ZINC05833914

 MMsINC code: MMs02504225
Type: Neutral
Formula: C25H25BrN4O3S
SMILES:   Brc1nc(SC)c2n(cnc2n1)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C25H25BrN4O3S/c1-15-4-8-17(9-5-15)31-13-20-19(32-18-10-6-16(2)7-11-18)12-21(33-20)30-14-27-23-22(30)24(34-3)29-25(26)28-23/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.47 g/mol  logS: -9.402  SlogP: 5.83714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865942  Sterimol/B1: 4.74133  Sterimol/B2: 4.87681  Sterimol/B3: 4.88043
  Sterimol/B4: 9.47124  Sterimol/L: 20.3342 
 
 Surface and Volume Properties
  Accessible surface: 803.041  Positive charged surface: 428.048  Negative charged surface: 374.993  Volume: 463
  Hydrophobic surface: 693.069  Hydrophilic surface: 109.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.