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PUBCHEM-ZINC01209044

 MMsINC code: MMs02788327
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O4S/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23/h2-8,13H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.37722  SlogP: 2.67612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106743  Sterimol/B1: 2.46534  Sterimol/B2: 2.83895  Sterimol/B3: 5.6841
  Sterimol/B4: 7.35541  Sterimol/L: 17.9307 
 
 Surface and Volume Properties
  Accessible surface: 606.53  Positive charged surface: 336.895  Negative charged surface: 269.634  Volume: 339.625
  Hydrophobic surface: 460.819  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02788328
PUBCHEM-ZINC01209044