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PUBCHEM-ZINC02853578

 MMsINC code: MMs02939885
Type: Neutral
Formula: C15H19N5O3S2
SMILES:   s1c(NC(=S)Nc2cn(nc2C(=O)N)CC)c(cc1CC)C(OC)=O
InChI:   InChI=1/C15H19N5O3S2/c1-4-8-6-9(14(22)23-3)13(25-8)18-15(24)17-10-7-20(5-2)19-11(10)12(16)21/h6-7H,4-5H2,1-3H3,(H2,16,21)(H2,17,18,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.481 g/mol  logS: -4.39289  SlogP: 2.48767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032513  Sterimol/B1: 2.37185  Sterimol/B2: 3.29855  Sterimol/B3: 3.43198
  Sterimol/B4: 9.50269  Sterimol/L: 16.1812 
 
 Surface and Volume Properties
  Accessible surface: 636.57  Positive charged surface: 442.25  Negative charged surface: 194.32  Volume: 333.25
  Hydrophobic surface: 361.206  Hydrophilic surface: 275.364
 
 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.