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IFLAB-ZINC04120100

 MMsINC code: MMs02017777
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O4S/c1-25-16-8-4-14(5-9-16)17(22)20-11-10-19-18(20)26-12-13-2-6-15(7-3-13)21(23)24/h2-9H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.71229  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030437  Sterimol/B1: 3.59382  Sterimol/B2: 3.66401  Sterimol/B3: 4.36623
  Sterimol/B4: 5.85157  Sterimol/L: 20.6988 
 
 Surface and Volume Properties
  Accessible surface: 625.167  Positive charged surface: 368.426  Negative charged surface: 256.74  Volume: 330.125
  Hydrophobic surface: 458.5  Hydrophilic surface: 166.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.