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CHEMDIV-ZINC06893344

 MMsINC code: MMs01054955
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1ccc(C)c1CCNC(=O)CCS(=O)(=O)c1cc2NC(=O)COc2cc1
InChI:   InChI=1/C18H20N2O5S2/c1-12-5-8-26-16(12)4-7-19-17(21)6-9-27(23,24)13-2-3-15-14(10-13)20-18(22)11-25-15/h2-3,5,8,10H,4,6-7,9,11H2,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -3.77788  SlogP: 1.91009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433912  Sterimol/B1: 3.15483  Sterimol/B2: 3.41392  Sterimol/B3: 5.07571
  Sterimol/B4: 6.57746  Sterimol/L: 20.8 
 
 Surface and Volume Properties
  Accessible surface: 668.034  Positive charged surface: 378.037  Negative charged surface: 289.998  Volume: 353.5
  Hydrophobic surface: 474.86  Hydrophilic surface: 193.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.