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PUBCHEM-ZINC02779628

 MMsINC code: MMs02923689
Type: Neutral
Formula: C15H16ClN5O2S
SMILES:   Clc1c(n(nc1C)C)C(=O)NN1C(=Nc2sc(cc2C1=O)CC)C
InChI:   InChI=1/C15H16ClN5O2S/c1-5-9-6-10-14(24-9)17-8(3)21(15(10)23)19-13(22)12-11(16)7(2)18-20(12)4/h6H,5H2,1-4H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.845 g/mol  logS: -4.15603  SlogP: 3.21569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387112  Sterimol/B1: 2.28327  Sterimol/B2: 4.08989  Sterimol/B3: 4.50188
  Sterimol/B4: 6.69737  Sterimol/L: 17.9643 
 
 Surface and Volume Properties
  Accessible surface: 589.953  Positive charged surface: 334.92  Negative charged surface: 255.033  Volume: 317
  Hydrophobic surface: 463.047  Hydrophilic surface: 126.906
 
 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.