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PUBCHEM-ZINC05049864

 MMsINC code: MMs03193524
Type: Neutral
Formula: C16H17N3O3S
SMILES:   s1cccc1C(=O)Nc1cc([N+](=O)[O-])ccc1N1CCCCC1
InChI:   InChI=1/C16H17N3O3S/c20-16(15-5-4-10-23-15)17-13-11-12(19(21)22)6-7-14(13)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.63333  SlogP: 3.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964681  Sterimol/B1: 3.54579  Sterimol/B2: 3.74557  Sterimol/B3: 3.79265
  Sterimol/B4: 9.21662  Sterimol/L: 13.6387 
 
 Surface and Volume Properties
  Accessible surface: 549.452  Positive charged surface: 290.078  Negative charged surface: 259.374  Volume: 296.25
  Hydrophobic surface: 426.058  Hydrophilic surface: 123.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.