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IFLAB-ZINC02712416

 MMsINC code: MMs01999395
Type: Neutral
Formula: C16H19N5O3S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)N2CCCCC2)=NC=1N
InChI:   InChI=1/C16H19N5O3S2/c17-13-12(18-14(23)10-5-4-8-25-10)15(24)20-16(19-13)26-9-11(22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,9H2,(H,18,23)(H3,17,19,20,24)

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Potential Energy
Epot(MMFF94)=45.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.492 g/mol  logS: -4.39398  SlogP: 0.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278827  Sterimol/B1: 2.88585  Sterimol/B2: 3.51206  Sterimol/B3: 4.14736
  Sterimol/B4: 5.68481  Sterimol/L: 20.204 
 
 Surface and Volume Properties
  Accessible surface: 633.273  Positive charged surface: 381.932  Negative charged surface: 251.342  Volume: 339.25
  Hydrophobic surface: 389.915  Hydrophilic surface: 243.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.