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PUBCHEM-ZINC04510753

 MMsINC code: MMs03126933
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C)-c1ccccc1
InChI:   InChI=1/C17H22N4O2S/c1-3-4-6-11-14(22)18-12(2)15(23)19-17-21-20-16(24-17)13-9-7-5-8-10-13/h5,7-10,12H,3-4,6,11H2,1-2H3,(H,18,22)(H,19,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -6.46541  SlogP: 3.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133038  Sterimol/B1: 2.98082  Sterimol/B2: 3.07345  Sterimol/B3: 3.59841
  Sterimol/B4: 6.11795  Sterimol/L: 23.398 
 
 Surface and Volume Properties
  Accessible surface: 645.042  Positive charged surface: 398.782  Negative charged surface: 246.259  Volume: 332.5
  Hydrophobic surface: 472.102  Hydrophilic surface: 172.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.