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ASINEX-ZINC04856714

 MMsINC code: MMs00385436
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1ccc(N(C)C)cc1)C(OC)=O)C
InChI:   InChI=1/C20H27N3O4S/c1-22(2)13-8-6-12(7-9-13)16-14-15(18(25)23(3)17(14)24)20(21-16,10-11-28-5)19(26)27-4/h6-9,14-16,21H,10-11H2,1-5H3/t14-,15-,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -2.91914  SlogP: 1.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223701  Sterimol/B1: 2.27761  Sterimol/B2: 3.75439  Sterimol/B3: 6.72231
  Sterimol/B4: 9.53386  Sterimol/L: 16.1227 
 
 Surface and Volume Properties
  Accessible surface: 663.515  Positive charged surface: 492.053  Negative charged surface: 171.462  Volume: 382.125
  Hydrophobic surface: 545.989  Hydrophilic surface: 117.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.