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NCID-ZINC05833924

 MMsINC code: MMs02504228
Type: Neutral
Formula: C26H28N4O3S2
SMILES:   S(C)c1nc(SC)nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C26H28N4O3S2/c1-16-5-9-18(10-6-16)31-14-21-20(32-19-11-7-17(2)8-12-19)13-22(33-21)30-15-27-23-24(30)28-26(35-4)29-25(23)34-3/h5-12,15,20-22H,13-14H2,1-4H3/t20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.667 g/mol  logS: -9.33301  SlogP: 5.79654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945376  Sterimol/B1: 2.48546  Sterimol/B2: 3.61311  Sterimol/B3: 5.70631
  Sterimol/B4: 13.4124  Sterimol/L: 20.3995 
 
 Surface and Volume Properties
  Accessible surface: 852.258  Positive charged surface: 497.136  Negative charged surface: 355.121  Volume: 478.75
  Hydrophobic surface: 698.331  Hydrophilic surface: 153.927
 
 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.