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PUBCHEM-ZINC04832609

 MMsINC code: MMs03177491
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(=O)(=O)(NCC(=O)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H13N3O5S/c18-14(16-11-5-2-1-3-6-11)10-15-23(21,22)13-8-4-7-12(9-13)17(19)20/h1-9,15H,10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.00952  SlogP: 1.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643232  Sterimol/B1: 3.53428  Sterimol/B2: 4.63436  Sterimol/B3: 4.68005
  Sterimol/B4: 5.57072  Sterimol/L: 16.0483 
 
 Surface and Volume Properties
  Accessible surface: 552.105  Positive charged surface: 251.86  Negative charged surface: 300.245  Volume: 278.5
  Hydrophobic surface: 340.493  Hydrophilic surface: 211.612
 
 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.