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ENAMINE-ZINC04516516

 MMsINC code: MMs01545279
Type: Neutral
Formula: C16H22N4O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n1CC
InChI:   InChI=1/C16H22N4O3S3/c1-3-19(12-7-9-26(22,23)11-12)14(21)10-25-16-18-17-15(20(16)4-2)13-6-5-8-24-13/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.575 g/mol  logS: -4.99152  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367785  Sterimol/B1: 2.49167  Sterimol/B2: 3.17094  Sterimol/B3: 3.95406
  Sterimol/B4: 8.30431  Sterimol/L: 19.6748 
 
 Surface and Volume Properties
  Accessible surface: 648.731  Positive charged surface: 353.818  Negative charged surface: 294.914  Volume: 360.625
  Hydrophobic surface: 448.376  Hydrophilic surface: 200.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.