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SIAL-ZINC04517748

 MMsINC code: MMs03916415
Type: Ionized
Formula: C24H30N4O6S2+2
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc2c(cc1)C(=O)c1c(ccc(S(=O)(=O)N
3CC[NH+](CC3)C)c1)C2=O
InChI:   InChI=1/C24H28N4O6S2/c1-25-7-11-27(12-8-25)35(31,32)17-3-5-19-21(15-17)23(29)20-6-4-18(16-22(20)24(19)30)36(33,34)28-13-9-26(2)10-14-28/h3-6,15-16H,7-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.658 g/mol  logS: -3.7568  SlogP: -2.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685301  Sterimol/B1: 3.48618  Sterimol/B2: 4.35523  Sterimol/B3: 4.67918
  Sterimol/B4: 7.32099  Sterimol/L: 20.0104 
 
 Surface and Volume Properties
  Accessible surface: 756.962  Positive charged surface: 528.186  Negative charged surface: 228.776  Volume: 471.875
  Hydrophobic surface: 472.375  Hydrophilic surface: 284.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03916414
SIAL-ZINC04517748