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ENAMINE-ZINC07159931

 MMsINC code: MMs01723844
Type: Neutral
Formula: C18H25N3O6S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)NC1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H25N3O6S/c1-12-2-4-13(5-3-12)19-18(23)17-10-15(22)11-20(17)28(26,27)16-8-6-14(7-9-16)21(24)25/h6-9,12-13,15,17,22H,2-5,10-11H2,1H3,(H,19,23)/t12-,13+,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.479 g/mol  logS: -4.39567  SlogP: 1.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1113  Sterimol/B1: 2.26647  Sterimol/B2: 3.61683  Sterimol/B3: 5.76945
  Sterimol/B4: 8.54683  Sterimol/L: 16.3846 
 
 Surface and Volume Properties
  Accessible surface: 636.222  Positive charged surface: 374.396  Negative charged surface: 261.826  Volume: 359.5
  Hydrophobic surface: 420.594  Hydrophilic surface: 215.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.