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PUBCHEM-ZINC03524862

 MMsINC code: MMs03015810
Type: Neutral
Formula: C9H15N5OS
SMILES:   S(CC(=O)NCCC)c1nc(N)cc(n1)N
InChI:   InChI=1/C9H15N5OS/c1-2-3-12-8(15)5-16-9-13-6(10)4-7(11)14-9/h4H,2-3,5H2,1H3,(H,12,15)(H4,10,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.319 g/mol  logS: -2.67671  SlogP: 0.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106036  Sterimol/B1: 2.37481  Sterimol/B2: 2.37587  Sterimol/B3: 3.97298
  Sterimol/B4: 4.46421  Sterimol/L: 16.7795 
 
 Surface and Volume Properties
  Accessible surface: 488.04  Positive charged surface: 345.283  Negative charged surface: 142.757  Volume: 225
  Hydrophobic surface: 196.246  Hydrophilic surface: 291.794
 
 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.