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CHEMSTAR-ZINC04109740

 MMsINC code: MMs01104002
Type: Neutral
Formula: C26H28N4O3S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2cc(OCCC)ccc2)cc1
InChI:   InChI=1/C26H28N4O3S2/c1-2-16-33-22-6-3-5-19(18-22)24(31)28-26(34)27-20-8-10-21(11-9-20)29-12-14-30(15-13-29)25(32)23-7-4-17-35-23/h3-11,17-18H,2,12-16H2,1H3,(H2,27,28,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.667 g/mol  logS: -7.11512  SlogP: 4.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236184  Sterimol/B1: 3.9322  Sterimol/B2: 4.08503  Sterimol/B3: 4.66718
  Sterimol/B4: 5.36143  Sterimol/L: 27.345 
 
 Surface and Volume Properties
  Accessible surface: 829.796  Positive charged surface: 495.175  Negative charged surface: 334.62  Volume: 467.625
  Hydrophobic surface: 643.081  Hydrophilic surface: 186.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.