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NCID-ZINC05833888

 MMsINC code: MMs02504219
Type: Neutral
Formula: C25H25BrN4O3S
SMILES:   Brc1nc(SC)c2ncn(c2n1)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)30-14-27-22-23(30)28-25(26)29-24(22)34-3/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)=113.851 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: 0.0728694  Sterimol/B1: 2.61775  Sterimol/B2: 2.96035  Sterimol/B3: 5.61332
  Sterimol/B4: 12.7407  Sterimol/L: 20.4678 
 
 Surface and Volume Properties
  Accessible surface: 843.313  Positive charged surface: 460.813  Negative charged surface: 382.499  Volume: 466.625
  Hydrophobic surface: 734.605  Hydrophilic surface: 108.708
 
 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.