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ASINEX-ZINC00623989

 MMsINC code: MMs00142100
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(=O)(=O)(NC(CC)C)c1cc2Cc3cc(S(=O)(=O)NC(CC)C)ccc3-c2cc1
InChI:   InChI=1/C21H28N2O4S2/c1-5-14(3)22-28(24,25)18-7-9-20-16(12-18)11-17-13-19(8-10-21(17)20)29(26,27)23-15(4)6-2/h7-10,12-15,22-23H,5-6,11H2,1-4H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -5.67048  SlogP: 3.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091648  Sterimol/B1: 2.69369  Sterimol/B2: 3.98107  Sterimol/B3: 5.04794
  Sterimol/B4: 6.62987  Sterimol/L: 18.2945 
 
 Surface and Volume Properties
  Accessible surface: 683.221  Positive charged surface: 405.803  Negative charged surface: 269.288  Volume: 399.75
  Hydrophobic surface: 454.951  Hydrophilic surface: 228.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.