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PUBCHEM-ZINC02885383

 MMsINC code: MMs02953970
Type: Neutral
Formula: C20H25N3O6S2
SMILES:   S(Cc1ccccc1C)CCNC(=O)CN(S(=O)(=O)C)c1cc([N+](=O)[O-])ccc1OC
InChI:   InChI=1/C20H25N3O6S2/c1-15-6-4-5-7-16(15)14-30-11-10-21-20(24)13-22(31(3,27)28)18-12-17(23(25)26)8-9-19(18)29-2/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.567 g/mol  logS: -5.54532  SlogP: 2.99382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835229  Sterimol/B1: 3.6463  Sterimol/B2: 4.83574  Sterimol/B3: 5.03098
  Sterimol/B4: 6.62564  Sterimol/L: 20.6655 
 
 Surface and Volume Properties
  Accessible surface: 737.671  Positive charged surface: 427.128  Negative charged surface: 310.543  Volume: 410
  Hydrophobic surface: 536.293  Hydrophilic surface: 201.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.