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PUBCHEM-ZINC01175000

 MMsINC code: MMs02783438
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1cc(ccc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H21N3O4S/c1-15-5-4-6-16(13-15)14-19-9-11-20(12-10-19)26(24,25)18-8-3-2-7-17(18)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)=96.2297 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: 0.116815  Sterimol/B1: 2.20374  Sterimol/B2: 3.79401  Sterimol/B3: 5.09148
  Sterimol/B4: 6.45533  Sterimol/L: 16.7063 
 
 Surface and Volume Properties
  Accessible surface: 599.964  Positive charged surface: 345.503  Negative charged surface: 254.461  Volume: 338.25
  Hydrophobic surface: 484.339  Hydrophilic surface: 115.625
 
 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


MMs02783439
PUBCHEM-ZINC01175000