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TIMTEC-ZINC00207045

 MMsINC code: MMs03946117
Type: Neutral
Formula: C11H19N2OS+
SMILES:   s1cc([nH+]c1N)C1CC(OCC1)(CC)C
InChI:   InChI=1/C11H18N2OS/c1-3-11(2)6-8(4-5-14-11)9-7-15-10(12)13-9/h7-8H,3-6H2,1-2H3,(H2,12,13)/p+1/t8-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -2.16646  SlogP: 2.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125387  Sterimol/B1: 3.29601  Sterimol/B2: 3.53816  Sterimol/B3: 3.68188
  Sterimol/B4: 4.73229  Sterimol/L: 14.0381 
 
 Surface and Volume Properties
  Accessible surface: 435.375  Positive charged surface: 307.367  Negative charged surface: 128.008  Volume: 224.5
  Hydrophobic surface: 300.084  Hydrophilic surface: 135.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.