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ENAMINE-ZINC03270929

 MMsINC code: MMs01342515
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(\C(=C(/N1CCOCC1)\C)\C#N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H15N3O3S/c1-11(16-6-8-20-9-7-16)14(10-15)21-13-5-3-2-4-12(13)17(18)19/h2-5H,6-9H2,1H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.40753  SlogP: 2.77418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122169  Sterimol/B1: 2.3484  Sterimol/B2: 2.87075  Sterimol/B3: 5.97229
  Sterimol/B4: 6.41399  Sterimol/L: 14.0873 
 
 Surface and Volume Properties
  Accessible surface: 502.06  Positive charged surface: 285.49  Negative charged surface: 216.569  Volume: 275
  Hydrophobic surface: 339.316  Hydrophilic surface: 162.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01342516
ENAMINE-ZINC03270929