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ENAMINE-ZINC03354095

 MMsINC code: MMs01391476
Type: Ionized
Formula: C18H20N3O7S2-
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NCc1ccc(S(=O)([O-])=[NH])
cc1)=O
InChI:   InChI=1/C18H21N3O7S2/c1-21(2)30(26,27)16-9-5-14(6-10-16)18(23)28-12-17(22)20-11-13-3-7-15(8-4-13)29(19,24)25/h3-10H,11-12H2,1-2H3,(H3,19,20,22,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.504 g/mol  logS: -3.87164  SlogP: 0.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033766  Sterimol/B1: 2.25197  Sterimol/B2: 2.96755  Sterimol/B3: 4.76025
  Sterimol/B4: 6.23579  Sterimol/L: 22.7592 
 
 Surface and Volume Properties
  Accessible surface: 711.923  Positive charged surface: 388.948  Negative charged surface: 322.975  Volume: 381.125
  Hydrophobic surface: 446.803  Hydrophilic surface: 265.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  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:


MMs01391475
ENAMINE-ZINC03354095