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IBS-ZINC01764259

 MMsINC code: MMs01773291
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(=O)(=O)(N1C2C(c3cc(ccc13)C)CN(CC2)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H21N3O4S/c1-13-7-8-16-14(11-13)15-12-20(2)10-9-17(15)21(16)27(25,26)19-6-4-3-5-18(19)22(23)24/h3-8,11,15,17H,9-10,12H2,1-2H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.69338  SlogP: 2.89982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276335  Sterimol/B1: 3.50242  Sterimol/B2: 3.80929  Sterimol/B3: 5.51724
  Sterimol/B4: 7.29568  Sterimol/L: 14.5277 
 
 Surface and Volume Properties
  Accessible surface: 561.256  Positive charged surface: 333.035  Negative charged surface: 228.22  Volume: 339.875
  Hydrophobic surface: 456.536  Hydrophilic surface: 104.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01773292
IBS-ZINC01764259