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ENAMINE-ZINC03520792

 MMsINC code: MMs01488686
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(C(C(=O)NC(=O)NCC)C)c1ccccc1
InChI:   InChI=1/C12H16N2O2S/c1-3-13-12(16)14-11(15)9(2)17-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,13,14,15,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.4618  SlogP: 2.0129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708877  Sterimol/B1: 2.82866  Sterimol/B2: 3.66829  Sterimol/B3: 3.89027
  Sterimol/B4: 6.71813  Sterimol/L: 14.5398 
 
 Surface and Volume Properties
  Accessible surface: 493.047  Positive charged surface: 299.977  Negative charged surface: 193.071  Volume: 239.5
  Hydrophobic surface: 337.65  Hydrophilic surface: 155.397
 
 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.