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ASINEX-ZINC02900000

 MMsINC code: MMs00280603
Type: Neutral
Formula: C10H16N4O2S
SMILES:   s1cc(nc1N(CCC(=O)N)CCC(=O)N)C
InChI:   InChI=1/C10H16N4O2S/c1-7-6-17-10(13-7)14(4-2-8(11)15)5-3-9(12)16/h6H,2-5H2,1H3,(H2,11,15)(H2,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.33 g/mol  logS: -1.41801  SlogP: 0.00872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100794  Sterimol/B1: 2.84238  Sterimol/B2: 3.02763  Sterimol/B3: 3.71556
  Sterimol/B4: 9.06907  Sterimol/L: 13.1536 
 
 Surface and Volume Properties
  Accessible surface: 492.932  Positive charged surface: 323.822  Negative charged surface: 169.11  Volume: 237
  Hydrophobic surface: 257.655  Hydrophilic surface: 235.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.