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PUBCHEM-ZINC06133055

 MMsINC code: MMs03553370
Type: Ionized
Formula: C22H32N3O6S2+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CCNS(=O)(=O)c1ccc(OCC)cc1)c1ccc(OCC)
cc1
InChI:   InChI=1/C22H31N3O6S2/c1-3-30-19-5-9-21(10-6-19)32(26,27)23-13-14-24-15-17-25(18-16-24)33(28,29)22-11-7-20(8-12-22)31-4-2/h5-12,23H,3-4,13-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.645 g/mol  logS: -3.70828  SlogP: 0.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894334  Sterimol/B1: 2.32268  Sterimol/B2: 4.45056  Sterimol/B3: 5.70232
  Sterimol/B4: 9.39676  Sterimol/L: 20.9111 
 
 Surface and Volume Properties
  Accessible surface: 823.83  Positive charged surface: 541.891  Negative charged surface: 281.939  Volume: 458.375
  Hydrophobic surface: 597.112  Hydrophilic surface: 226.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03553369
PUBCHEM-ZINC06133055