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PUBCHEM-ZINC00373560

 MMsINC code: MMs02666371
Type: Neutral
Formula: C16H19NO3S2
SMILES:   s1c(NC(=O)c2csc(C)c2CC)c(cc1C)C(OCC)=O
InChI:   InChI=1/C16H19NO3S2/c1-5-11-10(4)21-8-13(11)14(18)17-15-12(7-9(3)22-15)16(19)20-6-2/h7-8H,5-6H2,1-4H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -4.98504  SlogP: 4.41781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234439  Sterimol/B1: 2.03795  Sterimol/B2: 3.91048  Sterimol/B3: 5.05717
  Sterimol/B4: 6.64978  Sterimol/L: 16.2241 
 
 Surface and Volume Properties
  Accessible surface: 589.318  Positive charged surface: 343.629  Negative charged surface: 245.689  Volume: 312
  Hydrophobic surface: 498.876  Hydrophilic surface: 90.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.