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ENAMINE-ZINC03354095

 MMsINC code: MMs01391475
Type: Neutral
Formula: C18H21N3O7S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NCc1ccc(S(=O)(=O)N)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,(H,20,22)(H2,19,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.512 g/mol  logS: -3.84725  SlogP: 0.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265102  Sterimol/B1: 1.969  Sterimol/B2: 3.40738  Sterimol/B3: 4.33686
  Sterimol/B4: 6.59262  Sterimol/L: 23.9661 
 
 Surface and Volume Properties
  Accessible surface: 726.089  Positive charged surface: 432.665  Negative charged surface: 293.425  Volume: 383.5
  Hydrophobic surface: 445.927  Hydrophilic surface: 280.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01391476
ENAMINE-ZINC03354095