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PUBCHEM-ZINC00998109

 MMsINC code: MMs02752805
Type: Neutral
Formula: C12H12N2O5S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C12H12N2O5S/c1-7(15)13-10(12(16)17)6-20-11(13)8-4-2-3-5-9(8)14(18)19/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.303 g/mol  logS: -3.2399  SlogP: 1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216776  Sterimol/B1: 2.15919  Sterimol/B2: 2.49724  Sterimol/B3: 5.44379
  Sterimol/B4: 5.93487  Sterimol/L: 12.6974 
 
 Surface and Volume Properties
  Accessible surface: 452.434  Positive charged surface: 215.793  Negative charged surface: 236.641  Volume: 242.375
  Hydrophobic surface: 250.201  Hydrophilic surface: 202.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02752806
PUBCHEM-ZINC00998109