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IFLAB-ZINC02711549

 MMsINC code: MMs01998737
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1S(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H17N3O5S2/c1-25-15-6-8-16(9-7-15)27(23,24)19-11-10-18-17(19)26-12-13-2-4-14(5-3-13)20(21)22/h2-9H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -5.60403  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067004  Sterimol/B1: 2.40973  Sterimol/B2: 3.03739  Sterimol/B3: 4.99497
  Sterimol/B4: 9.35163  Sterimol/L: 17.6329 
 
 Surface and Volume Properties
  Accessible surface: 635.932  Positive charged surface: 362.619  Negative charged surface: 273.313  Volume: 344
  Hydrophobic surface: 460.874  Hydrophilic surface: 175.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.