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PUBCHEM-ZINC03524861

 MMsINC code: MMs03015809
Type: Neutral
Formula: C11H19N5OS
SMILES:   S(CC(=O)NC(CC)CC)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H19N5OS/c1-3-7(4-2)14-10(17)6-18-11-15-8(12)5-9(13)16-11/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H4,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.35453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.373 g/mol  logS: -3.20569  SlogP: 1.0379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595185  Sterimol/B1: 2.18884  Sterimol/B2: 2.59251  Sterimol/B3: 4.50077
  Sterimol/B4: 6.82064  Sterimol/L: 15.5563 
 
 Surface and Volume Properties
  Accessible surface: 524.611  Positive charged surface: 368.839  Negative charged surface: 155.772  Volume: 258
  Hydrophobic surface: 238.127  Hydrophilic surface: 286.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.