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IBS-ZINC05350886

 MMsINC code: MMs01943732
Type: Neutral
Formula: C17H18N2O4S3
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC2CCS(=O)(=O)C2)C1=S
InChI:   InChI=1/C17H18N2O4S3/c20-15(18-13-7-9-26(22,23)11-13)6-8-19-16(21)14(25-17(19)24)10-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,18,20)/b14-10-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -4.75422  SlogP: 1.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030338  Sterimol/B1: 2.88996  Sterimol/B2: 4.09074  Sterimol/B3: 4.2811
  Sterimol/B4: 5.92543  Sterimol/L: 20.3896 
 
 Surface and Volume Properties
  Accessible surface: 643.693  Positive charged surface: 317.332  Negative charged surface: 326.362  Volume: 347.125
  Hydrophobic surface: 399.574  Hydrophilic surface: 244.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.