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CHEMBRIDGE-ZINC00531558

 MMsINC code: MMs00631373
Type: Neutral
Formula: C11H13N3OS
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1N
InChI:   InChI=1/C11H13N3OS/c12-11-13-9-2-1-8(7-10(9)16-11)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -2.6115  SlogP: 1.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307616  Sterimol/B1: 2.74123  Sterimol/B2: 2.9209  Sterimol/B3: 3.00046
  Sterimol/B4: 5.27972  Sterimol/L: 13.8906 
 
 Surface and Volume Properties
  Accessible surface: 431.117  Positive charged surface: 300.954  Negative charged surface: 130.163  Volume: 213.125
  Hydrophobic surface: 299.501  Hydrophilic surface: 131.616
 
 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.