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CHEMDIV-ZINC03651192

 MMsINC code: MMs00914068
Type: Neutral
Formula: C21H26N4O5S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(CNC1=NS(=O)(=O)c2c1cccc2)
(C)C
InChI:   InChI=1/C21H26N4O5S2/c1-21(2,13-22-19-17-7-5-6-8-18(17)31(27,28)24-19)14-23-20(26)15-9-11-16(12-10-15)32(29,30)25(3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.594 g/mol  logS: -4.48657  SlogP: 1.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272463  Sterimol/B1: 2.85898  Sterimol/B2: 4.66484  Sterimol/B3: 4.71711
  Sterimol/B4: 5.28605  Sterimol/L: 22.1087 
 
 Surface and Volume Properties
  Accessible surface: 746.639  Positive charged surface: 417.199  Negative charged surface: 329.44  Volume: 421
  Hydrophobic surface: 515.257  Hydrophilic surface: 231.382
 
 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: no related molecules available.