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ASINEX-ZINC00920902

 MMsINC code: MMs00220988
Type: Neutral
Formula: C21H26N2O4S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C21H26N2O4S2/c24-28(25,22-21-10-6-8-17-7-2-3-9-20(17)21)18-11-13-19(14-12-18)29(26,27)23-15-4-1-5-16-23/h2-3,7,9,11-14,21-22H,1,4-6,8,10,15-16H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.581 g/mol  logS: -4.55933  SlogP: 3.31257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890753  Sterimol/B1: 2.46246  Sterimol/B2: 3.2317  Sterimol/B3: 6.13135
  Sterimol/B4: 7.72388  Sterimol/L: 18.1538 
 
 Surface and Volume Properties
  Accessible surface: 662.719  Positive charged surface: 400.728  Negative charged surface: 261.991  Volume: 389.75
  Hydrophobic surface: 537.064  Hydrophilic surface: 125.655
 
 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.