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FDA-ZINC03831528

 MMsINC code: MMs01727428
Type: Neutral
Formula: C22H30N4O2S2
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(S(=O)(=O)N(C)C)cc2
InChI:   InChI=1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.64 g/mol  logS: -3.80015  SlogP: 3.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108733  Sterimol/B1: 2.55693  Sterimol/B2: 4.91524  Sterimol/B3: 6.45929
  Sterimol/B4: 9.26114  Sterimol/L: 15.9665 
 
 Surface and Volume Properties
  Accessible surface: 689.696  Positive charged surface: 505.597  Negative charged surface: 184.099  Volume: 423.625
  Hydrophobic surface: 595.953  Hydrophilic surface: 93.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01727429
FDA-ZINC03831528