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PUBCHEM-ZINC05557543

 MMsINC code: MMs03306138
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC1)CC)c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C19H22N4O5S/c1-2-21-10-12-22(13-11-21)19(24)15-6-8-16(9-7-15)20-29(27,28)18-5-3-4-17(14-18)23(25)26/h3-9,14,20H,2,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=120.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -4.25103  SlogP: 2.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583835  Sterimol/B1: 3.16027  Sterimol/B2: 4.16877  Sterimol/B3: 4.81008
  Sterimol/B4: 5.08819  Sterimol/L: 20.0901 
 
 Surface and Volume Properties
  Accessible surface: 655.071  Positive charged surface: 378.254  Negative charged surface: 276.817  Volume: 365.375
  Hydrophobic surface: 436.33  Hydrophilic surface: 218.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03306139
PUBCHEM-ZINC05557543