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IFLAB-ZINC05145871

 MMsINC code: MMs02071946
Type: Neutral
Formula: C17H18N2O4S2
SMILES:   s1c2CC(CCc2c(C(=O)NC(OC)=O)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C17H18N2O4S2/c1-9-5-6-10-12(8-9)25-16(13(10)15(21)19-17(22)23-2)18-14(20)11-4-3-7-24-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,20)(H,19,21,22)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.34084  SlogP: 3.68284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377334  Sterimol/B1: 2.56546  Sterimol/B2: 3.98386  Sterimol/B3: 4.09325
  Sterimol/B4: 9.318  Sterimol/L: 16.91 
 
 Surface and Volume Properties
  Accessible surface: 621.308  Positive charged surface: 374.275  Negative charged surface: 247.033  Volume: 330.625
  Hydrophobic surface: 483.695  Hydrophilic surface: 137.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.