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IFLAB-ZINC04482891

 MMsINC code: MMs02053604
Type: Neutral
Formula: C16H17NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OCC(C)C)=O)C1=S
InChI:   InChI=1/C16H17NO4S2/c1-10(2)9-21-14(19)8-17-15(20)13(23-16(17)22)7-11-3-5-12(18)6-4-11/h3-7,10,18H,8-9H2,1-2H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -5.01492  SlogP: 2.7926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505595  Sterimol/B1: 2.27338  Sterimol/B2: 3.871  Sterimol/B3: 4.24203
  Sterimol/B4: 8.73736  Sterimol/L: 16.2004 
 
 Surface and Volume Properties
  Accessible surface: 595.316  Positive charged surface: 326.853  Negative charged surface: 268.463  Volume: 312.875
  Hydrophobic surface: 341.941  Hydrophilic surface: 253.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.