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ANALYTICONDISCOVERY-ZINC04147957

 MMsINC code: MMs00029221
Type: Neutral
Formula: C20H24N4O6S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1cccnc1)C(OC)=O
InChI:   InChI=1/C20H24N4O6S2/c1-30-20(27)15(11-14-5-3-7-21-12-14)22-18(25)16-13-23(32(2,28)29)8-9-24(16)19(26)17-6-4-10-31-17/h3-7,10,12,15-16H,8-9,11,13H2,1-2H3,(H,22,25)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.566 g/mol  logS: -2.41654  SlogP: 0.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873097  Sterimol/B1: 2.23372  Sterimol/B2: 3.36568  Sterimol/B3: 3.68506
  Sterimol/B4: 12.3262  Sterimol/L: 15.8255 
 
 Surface and Volume Properties
  Accessible surface: 705.36  Positive charged surface: 441.823  Negative charged surface: 263.536  Volume: 411.125
  Hydrophobic surface: 572.466  Hydrophilic surface: 132.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.