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PUBCHEM-ZINC02851454

 MMsINC code: MMs02938570
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC(CCC)C)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C19H23N3O5S/c1-3-8-15(2)20-19(23)14-21(16-9-7-10-17(13-16)22(24)25)28(26,27)18-11-5-4-6-12-18/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -5.45651  SlogP: 3.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163123  Sterimol/B1: 4.07866  Sterimol/B2: 4.66864  Sterimol/B3: 5.34017
  Sterimol/B4: 7.50188  Sterimol/L: 15.982 
 
 Surface and Volume Properties
  Accessible surface: 637.995  Positive charged surface: 342.122  Negative charged surface: 295.873  Volume: 369
  Hydrophobic surface: 434.592  Hydrophilic surface: 203.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.