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MAYBRIDGE-ZINC02157351

 MMsINC code: MMs02159049
Type: Neutral
Formula: C11H14N2O4S2
SMILES:   s1cc(C)c(C(=O)N)c1NC(=O)CSCC(OC)=O
InChI:   InChI=1/C11H14N2O4S2/c1-6-3-19-11(9(6)10(12)16)13-7(14)4-18-5-8(15)17-2/h3H,4-5H2,1-2H3,(H2,12,16)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.375 g/mol  logS: -3.36462  SlogP: 1.00012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167351  Sterimol/B1: 2.99937  Sterimol/B2: 3.14312  Sterimol/B3: 3.88428
  Sterimol/B4: 5.2146  Sterimol/L: 18.2834 
 
 Surface and Volume Properties
  Accessible surface: 539.191  Positive charged surface: 337.497  Negative charged surface: 201.694  Volume: 258.25
  Hydrophobic surface: 331.482  Hydrophilic surface: 207.709
 
 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.