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PUBCHEM-ZINC00049116

 MMsINC code: MMs02630215
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C=C(C#N)C#N)C1CCCCC1
InChI:   InChI=1/C16H15N3O2S/c17-10-13(11-18)8-12-6-7-16(15(9-12)19(20)21)22-14-4-2-1-3-5-14/h6-9,14H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.91136  SlogP: 4.45017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652462  Sterimol/B1: 3.49813  Sterimol/B2: 3.81681  Sterimol/B3: 3.93953
  Sterimol/B4: 6.78508  Sterimol/L: 15.9077 
 
 Surface and Volume Properties
  Accessible surface: 537.146  Positive charged surface: 281.941  Negative charged surface: 255.206  Volume: 286.125
  Hydrophobic surface: 306.037  Hydrophilic surface: 231.109
 
 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: no related molecules available.