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ENAMINE-ZINC05019481

 MMsINC code: MMs01575921
Type: Neutral
Formula: C13H18N2O2S
SMILES:   S(C(C(=O)NC(=O)NC)C)c1cc(ccc1C)C
InChI:   InChI=1/C13H18N2O2S/c1-8-5-6-9(2)11(7-8)18-10(3)12(16)15-13(17)14-4/h5-7,10H,1-4H3,(H2,14,15,16,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -3.76898  SlogP: 2.23964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421111  Sterimol/B1: 1.969  Sterimol/B2: 2.4837  Sterimol/B3: 4.20622
  Sterimol/B4: 7.74939  Sterimol/L: 15.8294 
 
 Surface and Volume Properties
  Accessible surface: 514.446  Positive charged surface: 344.708  Negative charged surface: 169.737  Volume: 258.75
  Hydrophobic surface: 373.091  Hydrophilic surface: 141.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.