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IFLAB-ZINC03124310

 MMsINC code: MMs02005201
Type: Neutral
Formula: C15H13N3O8S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=NC(OCC)=O)c1ccccc1[N+](=O)[O
-]
InChI:   InChI=1/C15H13N3O8S/c1-2-25-15(19)16-27(24,14-6-4-3-5-13(14)18(22)23)26-12-9-7-11(8-10-12)17(20)21/h3-10H,2H2,1H3/t27-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.348 g/mol  logS: -5.79468  SlogP: 3.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116483  Sterimol/B1: 4.31702  Sterimol/B2: 4.53293  Sterimol/B3: 4.703
  Sterimol/B4: 7.16402  Sterimol/L: 17.0683 
 
 Surface and Volume Properties
  Accessible surface: 588.889  Positive charged surface: 279.635  Negative charged surface: 309.254  Volume: 311
  Hydrophobic surface: 366.05  Hydrophilic surface: 222.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.