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CHEMSTAR-ZINC04108997

 MMsINC code: MMs01103384
Type: Neutral
Formula: C24H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/C(C)c1ccccc1
InChI:   InChI=1/C24H27N3OS2/c1-4-6-16-27-22(28)21(23-26(5-2)19-14-10-11-15-20(19)29-23)30-24(27)25-17(3)18-12-8-7-9-13-18/h7-15,17H,4-6,16H2,1-3H3/b23-21-,25-24-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.632 g/mol  logS: -7.19585  SlogP: 6.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695268  Sterimol/B1: 2.37242  Sterimol/B2: 3.83053  Sterimol/B3: 4.16846
  Sterimol/B4: 11.8844  Sterimol/L: 18.2231 
 
 Surface and Volume Properties
  Accessible surface: 727.311  Positive charged surface: 436.219  Negative charged surface: 291.093  Volume: 426.5
  Hydrophobic surface: 569.241  Hydrophilic surface: 158.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.