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ASINEX-ZINC04018447

 MMsINC code: MMs00296887
Type: Neutral
Formula: C11H14N2OS
SMILES:   s1ccnc1NC(=O)C1C2CC(C1)CC2
InChI:   InChI=1/C11H14N2OS/c14-10(13-11-12-3-4-15-11)9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2,(H,12,13,14)/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -3.32604  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121155  Sterimol/B1: 2.7186  Sterimol/B2: 3.48541  Sterimol/B3: 4.00343
  Sterimol/B4: 4.57032  Sterimol/L: 13.061 
 
 Surface and Volume Properties
  Accessible surface: 414.931  Positive charged surface: 278.407  Negative charged surface: 136.524  Volume: 209
  Hydrophobic surface: 366.972  Hydrophilic surface: 47.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.