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IFLAB-ZINC04328498

 MMsINC code: MMs02042083
Type: Neutral
Formula: C17H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCC1)NC(=O)Cc1ccccc1
InChI:   InChI=1/C17H20N4O2S2/c22-14(10-12-6-2-1-3-7-12)19-16-20-21-17(25-16)24-11-15(23)18-13-8-4-5-9-13/h1-3,6-7,13H,4-5,8-11H2,(H,18,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=63.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.505 g/mol  logS: -6.10618  SlogP: 2.87017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281331  Sterimol/B1: 2.46539  Sterimol/B2: 3.61388  Sterimol/B3: 3.63788
  Sterimol/B4: 8.20076  Sterimol/L: 20.412 
 
 Surface and Volume Properties
  Accessible surface: 670.143  Positive charged surface: 398.494  Negative charged surface: 271.649  Volume: 343.5
  Hydrophobic surface: 498.276  Hydrophilic surface: 171.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.