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PUBCHEM-ZINC05966567

 MMsINC code: MMs03466367
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C21H28N4O2S/c1-5-25(6-2)14-13-21-22-19-15-17(9-12-20(19)24(21)4)23-28(26,27)18-10-7-16(3)8-11-18/h7-12,15,23H,5-6,13-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -4.25351  SlogP: 3.92599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107103  Sterimol/B1: 2.35726  Sterimol/B2: 4.6243  Sterimol/B3: 6.51008
  Sterimol/B4: 6.83075  Sterimol/L: 17.0778 
 
 Surface and Volume Properties
  Accessible surface: 691.56  Positive charged surface: 460.789  Negative charged surface: 230.771  Volume: 393.5
  Hydrophobic surface: 546.052  Hydrophilic surface: 145.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03466368
PUBCHEM-ZINC05966567