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IFLAB-ZINC05298868

 MMsINC code: MMs02089265
Type: Neutral
Formula: C16H18N2O5S3
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)C1N(S(=O)(=O)c2sccc2)CCC1
InChI:   InChI=1/C16H18N2O5S3/c1-2-23-16(20)11-7-10-25-15(11)17-14(19)12-5-3-8-18(12)26(21,22)13-6-4-9-24-13/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.527 g/mol  logS: -4.48621  SlogP: 2.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126558  Sterimol/B1: 2.50533  Sterimol/B2: 4.52846  Sterimol/B3: 5.71944
  Sterimol/B4: 7.65643  Sterimol/L: 17.9605 
 
 Surface and Volume Properties
  Accessible surface: 644.328  Positive charged surface: 347.31  Negative charged surface: 297.018  Volume: 346.5
  Hydrophobic surface: 526.049  Hydrophilic surface: 118.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.