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ENAMINE-ZINC03345221

 MMsINC code: MMs01385821
Type: Neutral
Formula: C19H27N3O8S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(OCC(=O)N(C(C)C)C(C)C)=O)c1ccccc1[N+](=
O)[O-]
InChI:   InChI=1/C19H27N3O8S/c1-12(2)21(13(3)4)18(24)11-30-19(25)16-9-14(23)10-20(16)31(28,29)17-8-6-5-7-15(17)22(26)27/h5-8,12-14,16,23H,9-11H2,1-4H3/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=101.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.504 g/mol  logS: -4.02033  SlogP: 0.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11232  Sterimol/B1: 2.23792  Sterimol/B2: 5.4331  Sterimol/B3: 6.62964
  Sterimol/B4: 6.7553  Sterimol/L: 16.6361 
 
 Surface and Volume Properties
  Accessible surface: 698.493  Positive charged surface: 403.642  Negative charged surface: 294.851  Volume: 398
  Hydrophobic surface: 434.142  Hydrophilic surface: 264.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.