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CHEMBLOCK-ZINC04575525

 MMsINC code: MMs00557887
Type: Neutral
Formula: C11H14N2OS
SMILES:   s1c2cc(OCCCC)ccc2nc1N
InChI:   InChI=1/C11H14N2OS/c1-2-3-6-14-8-4-5-9-10(7-8)15-11(12)13-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -3.48719  SlogP: 3.0574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132109  Sterimol/B1: 2.37571  Sterimol/B2: 2.37717  Sterimol/B3: 3.6928
  Sterimol/B4: 4.1814  Sterimol/L: 16.5262 
 
 Surface and Volume Properties
  Accessible surface: 450.834  Positive charged surface: 293.485  Negative charged surface: 157.349  Volume: 213.875
  Hydrophobic surface: 317.418  Hydrophilic surface: 133.416
 
 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.