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CHEMDIV-ZINC02939779

 MMsINC code: MMs00895001
Type: Neutral
Formula: C21H28N4O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C(
C)C
InChI:   InChI=1/C21H28N4O5S2/c1-16(2)17-3-7-20(8-4-17)32(29,30)25-13-11-24(12-14-25)15-21(26)23-18-5-9-19(10-6-18)31(22,27)28/h3-10,16H,11-15H2,1-2H3,(H,23,26)(H2,22,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.61 g/mol  logS: -5.07257  SlogP: 1.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571393  Sterimol/B1: 3.48058  Sterimol/B2: 3.85898  Sterimol/B3: 4.56435
  Sterimol/B4: 7.6809  Sterimol/L: 21.8931 
 
 Surface and Volume Properties
  Accessible surface: 747.2  Positive charged surface: 465.721  Negative charged surface: 281.479  Volume: 424
  Hydrophobic surface: 481.157  Hydrophilic surface: 266.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00895002
CHEMDIV-ZINC02939779