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PUBCHEM-ZINC05385288

 MMsINC code: MMs03254435
Type: Neutral
Formula: C14H20N2OS
SMILES:   S(C1C2(CCC(C2(C)C)C1=O)C)c1nccn1C
InChI:   InChI=1/C14H20N2OS/c1-13(2)9-5-6-14(13,3)11(10(9)17)18-12-15-7-8-16(12)4/h7-9,11H,5-6H2,1-4H3/t9-,11+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -3.80561  SlogP: 3.2652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163014  Sterimol/B1: 2.65985  Sterimol/B2: 3.55786  Sterimol/B3: 4.50537
  Sterimol/B4: 5.68631  Sterimol/L: 13.1858 
 
 Surface and Volume Properties
  Accessible surface: 471.214  Positive charged surface: 339.373  Negative charged surface: 131.841  Volume: 263.375
  Hydrophobic surface: 349.655  Hydrophilic surface: 121.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.