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PUBCHEM-ZINC06636184

 MMsINC code: MMs03832432
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(CC(=O)NC(=O)NCCC)c1ccccc1
InChI:   InChI=1/C12H16N2O2S/c1-2-8-13-12(16)14-11(15)9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.33636  SlogP: 2.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00797946  Sterimol/B1: 2.3751  Sterimol/B2: 2.37593  Sterimol/B3: 3.93826
  Sterimol/B4: 3.96108  Sterimol/L: 18.4115 
 
 Surface and Volume Properties
  Accessible surface: 505.062  Positive charged surface: 315.383  Negative charged surface: 189.679  Volume: 240.375
  Hydrophobic surface: 345.321  Hydrophilic surface: 159.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.