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ASINEX-ZINC02476558

 MMsINC code: MMs00272505
Type: Neutral
Formula: C11H13N3OS
SMILES:   s1nc2c(n1)cccc2NC(=O)CCCC
InChI:   InChI=1/C11H13N3OS/c1-2-3-7-10(15)12-8-5-4-6-9-11(8)14-16-13-9/h4-6H,2-3,7H2,1H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.33629  SlogP: 2.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283932  Sterimol/B1: 2.53726  Sterimol/B2: 3.30344  Sterimol/B3: 3.887
  Sterimol/B4: 5.31236  Sterimol/L: 14.9959 
 
 Surface and Volume Properties
  Accessible surface: 453.927  Positive charged surface: 317.435  Negative charged surface: 136.492  Volume: 219.25
  Hydrophobic surface: 273.449  Hydrophilic surface: 180.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.