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CHEMBRIDGE-ZINC02736382

 MMsINC code: MMs00714339
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C14H14N2O4S2/c1-3-20-14(19)9-7(2)10(11(15)17)22-13(9)16-12(18)8-5-4-6-21-8/h4-6H,3H2,1-2H3,(H2,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -4.401  SlogP: 2.64592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449645  Sterimol/B1: 2.12042  Sterimol/B2: 2.52572  Sterimol/B3: 4.71629
  Sterimol/B4: 10.7257  Sterimol/L: 14.6496 
 
 Surface and Volume Properties
  Accessible surface: 556.298  Positive charged surface: 288.919  Negative charged surface: 267.379  Volume: 289
  Hydrophobic surface: 372.863  Hydrophilic surface: 183.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.