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ENAMINE-ZINC06549361

 MMsINC code: MMs01670583
Type: Neutral
Formula: C18H14N2O4S
SMILES:   s1c2c(nc1C(OC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C)cccc2
InChI:   InChI=1/C18H14N2O4S/c1-12(18-19-15-4-2-3-5-16(15)25-18)24-17(21)11-8-13-6-9-14(10-7-13)20(22)23/h2-12H,1H3/b11-8+/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -5.6747  SlogP: 4.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385294  Sterimol/B1: 2.14757  Sterimol/B2: 2.39959  Sterimol/B3: 5.16679
  Sterimol/B4: 7.22744  Sterimol/L: 20.0356 
 
 Surface and Volume Properties
  Accessible surface: 623.197  Positive charged surface: 278.111  Negative charged surface: 345.086  Volume: 314.75
  Hydrophobic surface: 466  Hydrophilic surface: 157.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.