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ENAMINE-ZINC03338900

MMsINC code: MMs01381725

Type: Neutral
Formula: C12H18N2O2S
SMILES:   S(C)c1ccccc1NC(=O)CNCC(O)C
InChI:   InChI=1/C12H18N2O2S/c1-9(15)7-13-8-12(16)14-10-5-3-4-6-11(10)17-2/h3-6,9,13,15H,7-8H2,1-2H3,(H,14,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -2.49998  SlogP: 1.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025474  Sterimol/B1: 2.77234  Sterimol/B2: 3.28326  Sterimol/B3: 4.46971
  Sterimol/B4: 5.61201  Sterimol/L: 15.859 
 
 Surface and Volume Properties
  Accessible surface: 509.663  Positive charged surface: 326.949  Negative charged surface: 182.714  Volume: 250.75
  Hydrophobic surface: 351.641  Hydrophilic surface: 158.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.