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PUBCHEM-ZINC01178522

 MMsINC code: MMs02783865
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H21N3O4S/c1-15-6-2-3-7-16(15)14-19-10-12-20(13-11-19)26(24,25)18-9-5-4-8-17(18)21(22)23/h2-9H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.999 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: 0.103918  Sterimol/B1: 2.74407  Sterimol/B2: 2.78716  Sterimol/B3: 5.10761
  Sterimol/B4: 6.1425  Sterimol/L: 16.7191 
 
 Surface and Volume Properties
  Accessible surface: 573.003  Positive charged surface: 320.878  Negative charged surface: 252.125  Volume: 336
  Hydrophobic surface: 453.693  Hydrophilic surface: 119.31
 
 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


MMs02783866
PUBCHEM-ZINC01178522