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NCID-ZINC01701406

 MMsINC code: MMs02330985
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1c(C)c([N+](=O)[O-])cc1C(OCCNC)=O
InChI:   InChI=1/C9H12N2O4S/c1-6-7(11(13)14)5-8(16-6)9(12)15-4-3-10-2/h5,10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -2.44384  SlogP: 1.34092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253806  Sterimol/B1: 2.23919  Sterimol/B2: 2.6512  Sterimol/B3: 2.97444
  Sterimol/B4: 6.31583  Sterimol/L: 14.8576 
 
 Surface and Volume Properties
  Accessible surface: 454.766  Positive charged surface: 269.208  Negative charged surface: 185.557  Volume: 210.5
  Hydrophobic surface: 322.451  Hydrophilic surface: 132.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02330986
NCID-ZINC01701406