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ENAMINE-ZINC03243621

 MMsINC code: MMs01326319
Type: Tautomer
Formula: C19H22N4O3S2
SMILES:   S(=O)(=O)(CC)c1cc2N(CN3CCN(CC3)c3ncccc3)C(=S)Oc2cc1
InChI:   InChI=1/C19H22N4O3S2/c1-2-28(24,25)15-6-7-17-16(13-15)23(19(27)26-17)14-21-9-11-22(12-10-21)18-5-3-4-8-20-18/h3-8,13H,2,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.52327  SlogP: 2.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823863  Sterimol/B1: 2.26457  Sterimol/B2: 3.48366  Sterimol/B3: 4.3869
  Sterimol/B4: 11.5492  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 649.451  Positive charged surface: 393.524  Negative charged surface: 255.927  Volume: 372.25
  Hydrophobic surface: 449.514  Hydrophilic surface: 199.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01326318
ENAMINE-ZINC03243621