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ENAMINE-ZINC00477866

 MMsINC code: MMs01231211
Type: Neutral
Formula: C13H20N2O2S
SMILES:   S=C(Nc1cc(ccc1C)C)NCC(OC)OC
InChI:   InChI=1/C13H20N2O2S/c1-9-5-6-10(2)11(7-9)15-13(18)14-8-12(16-3)17-4/h5-7,12H,8H2,1-4H3,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -3.44523  SlogP: 2.20874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475991  Sterimol/B1: 2.15895  Sterimol/B2: 3.65473  Sterimol/B3: 3.9318
  Sterimol/B4: 7.49509  Sterimol/L: 14.8898 
 
 Surface and Volume Properties
  Accessible surface: 530.255  Positive charged surface: 381.456  Negative charged surface: 148.799  Volume: 266.75
  Hydrophobic surface: 439.86  Hydrophilic surface: 90.395
 
 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.