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CHEMDIV-ZINC06935470

 MMsINC code: MMs01064500
Type: Neutral
Formula: C20H28N2O4S2
SMILES:   S1c2c(NC(=O)C1C)cc(S(=O)(=O)C(CC(=O)NC1CCCCCC1)C)cc2
InChI:   InChI=1/C20H28N2O4S2/c1-13(11-19(23)21-15-7-5-3-4-6-8-15)28(25,26)16-9-10-18-17(12-16)22-20(24)14(2)27-18/h9-10,12-15H,3-8,11H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.586 g/mol  logS: -5.59317  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476421  Sterimol/B1: 2.40053  Sterimol/B2: 4.3643  Sterimol/B3: 4.6783
  Sterimol/B4: 5.50623  Sterimol/L: 19.6127 
 
 Surface and Volume Properties
  Accessible surface: 662.003  Positive charged surface: 419.871  Negative charged surface: 242.132  Volume: 385.25
  Hydrophobic surface: 451.16  Hydrophilic surface: 210.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.