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PUBCHEM-ZINC06520233

 MMsINC code: MMs03778738
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)N(C)C(=O)C=1C)c1ccccc1
InChI:   InChI=1/C15H18N2O4S/c1-11-13(19)16(2)15(20)17(10-21-9-8-18)14(11)22-12-6-4-3-5-7-12/h3-7,18H,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.03412  SlogP: 1.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27951  Sterimol/B1: 2.22573  Sterimol/B2: 3.36266  Sterimol/B3: 6.6065
  Sterimol/B4: 7.87086  Sterimol/L: 12.9843 
 
 Surface and Volume Properties
  Accessible surface: 540.219  Positive charged surface: 358.944  Negative charged surface: 181.275  Volume: 291.375
  Hydrophobic surface: 400.446  Hydrophilic surface: 139.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.