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PUBCHEM-ZINC00410873

 MMsINC code: MMs02678392
Type: Neutral
Formula: C11H17N5OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H17N5OS/c12-8-5-9(13)16-11(15-8)18-6-10(17)14-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,14,17)(H4,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.72795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.357 g/mol  logS: -3.10365  SlogP: 0.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300269  Sterimol/B1: 3.17394  Sterimol/B2: 3.60267  Sterimol/B3: 4.00524
  Sterimol/B4: 4.37945  Sterimol/L: 16.5961 
 
 Surface and Volume Properties
  Accessible surface: 510.616  Positive charged surface: 364.225  Negative charged surface: 146.391  Volume: 249
  Hydrophobic surface: 255.854  Hydrophilic surface: 254.762
 
 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.