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NCID-ZINC05104147

 MMsINC code: MMs02440496
Type: Neutral
Formula: C17H22N2O7S2
SMILES:   S(SC(OC)=O)CC(NC(OCc1ccccc1)=O)C(=O)NCC(OCC)=O
InChI:   InChI=1/C17H22N2O7S2/c1-3-25-14(20)9-18-15(21)13(11-27-28-17(23)24-2)19-16(22)26-10-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.502 g/mol  logS: -5.07559  SlogP: 2.3749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345889  Sterimol/B1: 2.54082  Sterimol/B2: 3.10871  Sterimol/B3: 4.36273
  Sterimol/B4: 8.6657  Sterimol/L: 21.2711 
 
 Surface and Volume Properties
  Accessible surface: 714.524  Positive charged surface: 449.661  Negative charged surface: 264.864  Volume: 378.375
  Hydrophobic surface: 497.339  Hydrophilic surface: 217.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.