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ENAMINE-ZINC06852567

 MMsINC code: MMs01706947
Type: Neutral
Formula: C16H13N3O3S
SMILES:   s1c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc2nc1C
InChI:   InChI=1/C16H13N3O3S/c1-9-12(4-3-5-14(9)19(21)22)16(20)18-11-6-7-13-15(8-11)23-10(2)17-13/h3-8H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -4.98297  SlogP: 4.07364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247356  Sterimol/B1: 2.387  Sterimol/B2: 2.52601  Sterimol/B3: 3.71602
  Sterimol/B4: 6.37614  Sterimol/L: 17.8235 
 
 Surface and Volume Properties
  Accessible surface: 540.279  Positive charged surface: 263.028  Negative charged surface: 277.252  Volume: 284.5
  Hydrophobic surface: 421.606  Hydrophilic surface: 118.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.