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ENAMINE-ZINC02616650

 MMsINC code: MMs01252836
Type: Neutral
Formula: C15H20N2O3S
SMILES:   S(CC(=O)NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H20N2O3S/c1-11-4-2-3-5-14(11)16-15(18)10-21-13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,2-5,10H2,1H3,(H,16,18)/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -5.04199  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415203  Sterimol/B1: 2.36225  Sterimol/B2: 2.5033  Sterimol/B3: 4.32315
  Sterimol/B4: 6.03362  Sterimol/L: 18.5161 
 
 Surface and Volume Properties
  Accessible surface: 550.293  Positive charged surface: 312.316  Negative charged surface: 237.976  Volume: 287.75
  Hydrophobic surface: 379.013  Hydrophilic surface: 171.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.