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ASINEX-ZINC00783079

 MMsINC code: MMs00162025
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O4S/c1-15-2-8-18(9-3-15)26(24,25)20-12-10-19(11-13-20)14-16-4-6-17(7-5-16)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)=92.0355 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: 0.11055  Sterimol/B1: 2.44532  Sterimol/B2: 2.93648  Sterimol/B3: 5.83578
  Sterimol/B4: 7.4457  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 606.055  Positive charged surface: 335.75  Negative charged surface: 270.305  Volume: 338.625
  Hydrophobic surface: 460.183  Hydrophilic surface: 145.872
 
 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


MMs00162026
ASINEX-ZINC00783079