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MAYBRIDGE-ZINC00134720

MMsINC code: MMs02138048

Type: Neutral
Formula: C14H16N2O5S
SMILES:   S1C(C)(C)C(N(C(=O)C)C1c1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C14H16N2O5S/c1-8(17)15-11(13(18)19)14(2,3)22-12(15)9-4-6-10(7-5-9)16(20)21/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -3.89432  SlogP: 2.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152722  Sterimol/B1: 2.34114  Sterimol/B2: 2.55315  Sterimol/B3: 5.24533
  Sterimol/B4: 7.12508  Sterimol/L: 14.0307 
 
 Surface and Volume Properties
  Accessible surface: 499.564  Positive charged surface: 248.507  Negative charged surface: 251.057  Volume: 275.5
  Hydrophobic surface: 276.051  Hydrophilic surface: 223.513
 
 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


MMs02138049
MAYBRIDGE-ZINC00134720