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ASINEX-ZINC03885544

 MMsINC code: MMs00291908
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1cc(nc1N1CCOCC1)-c1ccc(N)cc1
InChI:   InChI=1/C13H15N3OS/c14-11-3-1-10(2-4-11)12-9-18-13(15-12)16-5-7-17-8-6-16/h1-4,9H,5-8,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.1912  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234214  Sterimol/B1: 2.92146  Sterimol/B2: 3.20676  Sterimol/B3: 3.33633
  Sterimol/B4: 5.2922  Sterimol/L: 15.5422 
 
 Surface and Volume Properties
  Accessible surface: 475.625  Positive charged surface: 322.153  Negative charged surface: 153.472  Volume: 246.625
  Hydrophobic surface: 375.049  Hydrophilic surface: 100.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.