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NANOSIN-ZINC00754831

 MMsINC code: MMs02193058
Type: Neutral
Formula: C20H17N3O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H17N3O5S/c24-20(22-17-9-5-10-18(13-17)23(25)26)16-8-4-11-19(12-16)29(27,28)21-14-15-6-2-1-3-7-15/h1-13,21H,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -5.75098  SlogP: 3.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542745  Sterimol/B1: 3.02953  Sterimol/B2: 3.43976  Sterimol/B3: 5.55083
  Sterimol/B4: 7.82676  Sterimol/L: 20.0851 
 
 Surface and Volume Properties
  Accessible surface: 667.194  Positive charged surface: 299.67  Negative charged surface: 367.525  Volume: 355.25
  Hydrophobic surface: 465.891  Hydrophilic surface: 201.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.