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IFLAB-ZINC00949444

 MMsINC code: MMs01981660
Type: Neutral
Formula: C17H19NO5S2
SMILES:   S1C2=C(SCC(C(OCC)=O)C2c2cc(OC)c(OC)cc2)NC1=O
InChI:   InChI=1/C17H19NO5S2/c1-4-23-16(19)10-8-24-15-14(25-17(20)18-15)13(10)9-5-6-11(21-2)12(7-9)22-3/h5-7,10,13H,4,8H2,1-3H3,(H,18,20)/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -4.49423  SlogP: 3.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313821  Sterimol/B1: 2.51198  Sterimol/B2: 3.52633  Sterimol/B3: 6.03767
  Sterimol/B4: 10.7103  Sterimol/L: 13.5452 
 
 Surface and Volume Properties
  Accessible surface: 604.649  Positive charged surface: 415.933  Negative charged surface: 188.716  Volume: 330.5
  Hydrophobic surface: 382.283  Hydrophilic surface: 222.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.