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NANOSIN-ZINC04749189

 MMsINC code: MMs02211679
Type: Neutral
Formula: C17H17N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O6S/c21-17(18-14-3-5-15(6-4-14)20(22)23)13-1-7-16(8-2-13)27(24,25)19-9-11-26-12-10-19/h1-8H,9-12H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -4.35014  SlogP: 1.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395941  Sterimol/B1: 2.3561  Sterimol/B2: 3.93042  Sterimol/B3: 4.05808
  Sterimol/B4: 6.08535  Sterimol/L: 19.3653 
 
 Surface and Volume Properties
  Accessible surface: 605.202  Positive charged surface: 327.844  Negative charged surface: 277.358  Volume: 328.375
  Hydrophobic surface: 422.56  Hydrophilic surface: 182.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.