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ENAMINE-ZINC06159370

 MMsINC code: MMs01659024
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1c2c(nc1\C=C\c1ccc(cc1)C(C)(C)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C19H18N2O2S/c1-19(2,3)14-7-4-13(5-8-14)6-11-18-20-16-12-15(21(22)23)9-10-17(16)24-18/h4-12H,1-3H3/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.9589  SlogP: 5.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172023  Sterimol/B1: 2.37494  Sterimol/B2: 3.82511  Sterimol/B3: 4.76157
  Sterimol/B4: 4.87429  Sterimol/L: 19.896 
 
 Surface and Volume Properties
  Accessible surface: 591.561  Positive charged surface: 282.87  Negative charged surface: 308.691  Volume: 323.5
  Hydrophobic surface: 427.217  Hydrophilic surface: 164.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.