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PUBCHEM-ZINC06929828

 MMsINC code: MMs03905119
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H21N3O4S/c1-15(16-7-3-2-4-8-16)19-11-13-20(14-12-19)26(24,25)18-10-6-5-9-17(18)21(22)23/h2-10,15H,11-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.23051  SlogP: 2.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123366  Sterimol/B1: 2.37635  Sterimol/B2: 3.1623  Sterimol/B3: 5.81647
  Sterimol/B4: 6.66002  Sterimol/L: 16.3488 
 
 Surface and Volume Properties
  Accessible surface: 587.003  Positive charged surface: 330.228  Negative charged surface: 256.776  Volume: 335.75
  Hydrophobic surface: 458.69  Hydrophilic surface: 128.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03905120
PUBCHEM-ZINC06929828