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ENAMINE-ZINC04983816

 MMsINC code: MMs01572077
Type: Neutral
Formula: C16H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2)CC1
InChI:   InChI=1/C16H21N3O5S/c20-16(17-13-6-9-25(23,24)11-13)12-4-5-14(15(10-12)19(21)22)18-7-2-1-3-8-18/h4-5,10,13H,1-3,6-9,11H2,(H,17,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=118.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -3.46458  SlogP: 1.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559072  Sterimol/B1: 3.28962  Sterimol/B2: 3.45329  Sterimol/B3: 3.89956
  Sterimol/B4: 6.30163  Sterimol/L: 17.9031 
 
 Surface and Volume Properties
  Accessible surface: 584.655  Positive charged surface: 343.415  Negative charged surface: 241.24  Volume: 317.875
  Hydrophobic surface: 396.937  Hydrophilic surface: 187.718
 
 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.