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ASINEX-ZINC00850076

 MMsINC code: MMs00191995
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(C(CC)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H26N4O4S/c1-4-14(2)32-23-24-20-19(21(29)25-22(30)26(20)3)27(23)12-16(28)13-31-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,28H,4,12-13H2,1-3H3,(H,25,29,30)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.79371  SlogP: 3.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113959  Sterimol/B1: 2.57307  Sterimol/B2: 3.50905  Sterimol/B3: 6.54091
  Sterimol/B4: 11.1263  Sterimol/L: 18.2226 
 
 Surface and Volume Properties
  Accessible surface: 732.839  Positive charged surface: 473.787  Negative charged surface: 248.416  Volume: 421.75
  Hydrophobic surface: 525.843  Hydrophilic surface: 206.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.