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CHEMBRIDGE-ZINC00454587

 MMsINC code: MMs00620166
Type: Neutral
Formula: C12H18N2O2S
SMILES:   S=C(Nc1cc(ccc1)C)NCC(OC)OC
InChI:   InChI=1/C12H18N2O2S/c1-9-5-4-6-10(7-9)14-12(17)13-8-11(15-2)16-3/h4-7,11H,8H2,1-3H3,(H2,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.28476  SlogP: 1.90032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462062  Sterimol/B1: 2.21388  Sterimol/B2: 3.65173  Sterimol/B3: 3.95976
  Sterimol/B4: 6.33271  Sterimol/L: 14.9008 
 
 Surface and Volume Properties
  Accessible surface: 505.141  Positive charged surface: 362.112  Negative charged surface: 143.029  Volume: 248.75
  Hydrophobic surface: 405.413  Hydrophilic surface: 99.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.