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PUBCHEM-ZINC02787413

 MMsINC code: MMs02926410
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C14H17NO5S/c1-3-20-14(18)11(16)15-12-10(13(17)19-2)8-6-4-5-7-9(8)21-12/h3-7H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.7579  SlogP: 1.91504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266715  Sterimol/B1: 2.9146  Sterimol/B2: 3.3147  Sterimol/B3: 3.60656
  Sterimol/B4: 7.45904  Sterimol/L: 16.9005 
 
 Surface and Volume Properties
  Accessible surface: 549.74  Positive charged surface: 383.291  Negative charged surface: 166.449  Volume: 277.5
  Hydrophobic surface: 407.544  Hydrophilic surface: 142.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.