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ENAMINE-ZINC03270929

 MMsINC code: MMs01342516
Type: Tautomer
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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Potential Energy
Epot(MMFF94)=151.095 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: 0.178724  Sterimol/B1: 2.73769  Sterimol/B2: 3.55895  Sterimol/B3: 4.90534
  Sterimol/B4: 7.23951  Sterimol/L: 12.5421 
 
 Surface and Volume Properties
  Accessible surface: 504.968  Positive charged surface: 292.514  Negative charged surface: 212.454  Volume: 275.75
  Hydrophobic surface: 341.471  Hydrophilic surface: 163.497
 
 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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Parent related molecule:


MMs01342515
ENAMINE-ZINC03270929