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NCID-ZINC01583039

 MMsINC code: MMs02239965
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(N1CC(NO)CC1C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H18N2O5S/c1-9-3-5-11(6-4-9)21(18,19)15-8-10(14-17)7-12(15)13(16)20-2/h3-6,10,12,14,17H,7-8H2,1-2H3/t10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.02589  SlogP: 0.27842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153771  Sterimol/B1: 2.31723  Sterimol/B2: 3.52892  Sterimol/B3: 5.91989
  Sterimol/B4: 7.20077  Sterimol/L: 14.1583 
 
 Surface and Volume Properties
  Accessible surface: 516.925  Positive charged surface: 342.54  Negative charged surface: 174.385  Volume: 274.375
  Hydrophobic surface: 363.647  Hydrophilic surface: 153.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.