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IBS-ZINC05099983

 MMsINC code: MMs01922463
Type: Neutral
Formula: C17H20ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NN=C2CCCCC2)n1C
InChI:   InChI=1/C17H20ClN5OS/c1-23-16(12-6-5-7-13(18)10-12)21-22-17(23)25-11-15(24)20-19-14-8-3-2-4-9-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.9 g/mol  logS: -6.46253  SlogP: 4.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012467  Sterimol/B1: 2.16867  Sterimol/B2: 3.01895  Sterimol/B3: 3.22948
  Sterimol/B4: 6.4926  Sterimol/L: 21.096 
 
 Surface and Volume Properties
  Accessible surface: 644.99  Positive charged surface: 374.333  Negative charged surface: 270.658  Volume: 339.75
  Hydrophobic surface: 510.588  Hydrophilic surface: 134.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.