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CHEMDIV-ZINC04908943

 MMsINC code: MMs00963911
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C20H24N2O4S2/c1-14(23)17-4-2-5-18(12-17)22-20(24)16-9-7-15(8-10-16)13-21-28(25,26)19-6-3-11-27-19/h2-6,11-12,15-16,21H,7-10,13H2,1H3,(H,22,24)/t15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.2853  SlogP: 3.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469098  Sterimol/B1: 3.09879  Sterimol/B2: 3.719  Sterimol/B3: 4.8379
  Sterimol/B4: 6.17807  Sterimol/L: 20.3612 
 
 Surface and Volume Properties
  Accessible surface: 693.133  Positive charged surface: 381.581  Negative charged surface: 311.552  Volume: 376.75
  Hydrophobic surface: 539.783  Hydrophilic surface: 153.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.