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PUBCHEM-ZINC01286561

 MMsINC code: MMs02794531
Type: Neutral
Formula: C11H17N3OS
SMILES:   S(CC(=O)N(CC)CC)c1ncnc(c1)C
InChI:   InChI=1/C11H17N3OS/c1-4-14(5-2)11(15)7-16-10-6-9(3)12-8-13-10/h6,8H,4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.343 g/mol  logS: -2.65479  SlogP: 1.74552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427253  Sterimol/B1: 2.10405  Sterimol/B2: 2.4929  Sterimol/B3: 3.8585
  Sterimol/B4: 6.01  Sterimol/L: 15.3516 
 
 Surface and Volume Properties
  Accessible surface: 478.575  Positive charged surface: 324.034  Negative charged surface: 154.541  Volume: 238.125
  Hydrophobic surface: 314.447  Hydrophilic surface: 164.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.