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ASINEX-ZINC01325794

 MMsINC code: MMs00235187
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChI:   InChI=1/C20H24N2O4S2/c1-15-14-16-6-2-5-9-20(16)22(15)28(25,26)19-12-10-18(11-13-19)27(23,24)21-17-7-3-4-8-17/h2,5-6,9-13,15,17,21H,3-4,7-8,14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.42728  SlogP: 3.04737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677328  Sterimol/B1: 2.2694  Sterimol/B2: 3.93744  Sterimol/B3: 4.92369
  Sterimol/B4: 8.06997  Sterimol/L: 17.9022 
 
 Surface and Volume Properties
  Accessible surface: 644.628  Positive charged surface: 374.118  Negative charged surface: 270.511  Volume: 373.625
  Hydrophobic surface: 507.993  Hydrophilic surface: 136.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.