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NCID-ZINC01654023

 MMsINC code: MMs02292874
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S1N(C(=O)c2cc([N+](=O)[O-])cnc12)c1ccc(cc1)CCCC
InChI:   InChI=1/C16H15N3O3S/c1-2-3-4-11-5-7-12(8-6-11)18-16(20)14-9-13(19(21)22)10-17-15(14)23-18/h5-10H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -6.39397  SlogP: 3.99987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289085  Sterimol/B1: 2.25366  Sterimol/B2: 3.96013  Sterimol/B3: 4.08245
  Sterimol/B4: 4.62769  Sterimol/L: 19.9371 
 
 Surface and Volume Properties
  Accessible surface: 565.226  Positive charged surface: 300.091  Negative charged surface: 265.135  Volume: 291.875
  Hydrophobic surface: 399.611  Hydrophilic surface: 165.615
 
 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.