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ENAMINE-ZINC07007764

 MMsINC code: MMs01720341
Type: Neutral
Formula: C16H20N4O2S3
SMILES:   s1c(nnc1SCC)NC(=O)C(NC(=O)c1ccccc1)CCSC
InChI:   InChI=1/C16H20N4O2S3/c1-3-24-16-20-19-15(25-16)18-14(22)12(9-10-23-2)17-13(21)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,17,21)(H,18,19,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.56 g/mol  logS: -6.60965  SlogP: 3.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272693  Sterimol/B1: 3.14354  Sterimol/B2: 3.48941  Sterimol/B3: 5.31036
  Sterimol/B4: 7.35869  Sterimol/L: 19.3558 
 
 Surface and Volume Properties
  Accessible surface: 673.66  Positive charged surface: 354.927  Negative charged surface: 318.733  Volume: 355.875
  Hydrophobic surface: 464.637  Hydrophilic surface: 209.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.