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IFLAB-ZINC05298723

 MMsINC code: MMs02089194
Type: Neutral
Formula: C17H17N3O3S3
SMILES:   s1c2cc(NC(=O)C3N(S(=O)(=O)c4sccc4)CCC3)ccc2nc1C
InChI:   InChI=1/C17H17N3O3S3/c1-11-18-13-7-6-12(10-15(13)25-11)19-17(21)14-4-2-8-20(14)26(22,23)16-5-3-9-24-16/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.539 g/mol  logS: -4.48966  SlogP: 3.45802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914667  Sterimol/B1: 3.46632  Sterimol/B2: 5.17916  Sterimol/B3: 5.50594
  Sterimol/B4: 5.72916  Sterimol/L: 17.4215 
 
 Surface and Volume Properties
  Accessible surface: 626.337  Positive charged surface: 328.773  Negative charged surface: 297.563  Volume: 343
  Hydrophobic surface: 534.935  Hydrophilic surface: 91.402
 
 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.