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PUBCHEM-ZINC06025465

 MMsINC code: MMs03500451
Type: Neutral
Formula: C10H15N3OS
SMILES:   S(CC(=O)N1CCCC1)c1nccn1C
InChI:   InChI=1/C10H15N3OS/c1-12-7-4-11-10(12)15-8-9(14)13-5-2-3-6-13/h4,7H,2-3,5-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -2.12521  SlogP: 1.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251336  Sterimol/B1: 2.54339  Sterimol/B2: 2.77758  Sterimol/B3: 2.90406
  Sterimol/B4: 6.00421  Sterimol/L: 14.3883 
 
 Surface and Volume Properties
  Accessible surface: 453.188  Positive charged surface: 352.883  Negative charged surface: 100.304  Volume: 217.625
  Hydrophobic surface: 353.121  Hydrophilic surface: 100.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.