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ENAMINE-ZINC06589277

 MMsINC code: MMs01680322
Type: Neutral
Formula: C17H21N5OS
SMILES:   S(C)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H21N5OS/c1-24-15-6-3-2-5-14(15)20-16(23)13-21-9-11-22(12-10-21)17-18-7-4-8-19-17/h2-8H,9-13H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.455 g/mol  logS: -3.88145  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050111  Sterimol/B1: 2.70472  Sterimol/B2: 2.8129  Sterimol/B3: 4.52938
  Sterimol/B4: 6.31468  Sterimol/L: 19.0094 
 
 Surface and Volume Properties
  Accessible surface: 610.901  Positive charged surface: 440.872  Negative charged surface: 170.029  Volume: 327.625
  Hydrophobic surface: 513.754  Hydrophilic surface: 97.147
 
 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


MMs01680323
ENAMINE-ZINC06589277