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ASINEX-ZINC04912847

 MMsINC code: MMs00404146
Type: Neutral
Formula: C16H22N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1ccccc1C)C
InChI:   InChI=1/C16H22N4O3S/c1-14-6-3-4-7-15(14)20(24(2,22)23)12-16(21)18-8-5-10-19-11-9-17-13-19/h3-4,6-7,9,11,13H,5,8,10,12H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -2.12582  SlogP: 1.43042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703751  Sterimol/B1: 2.41768  Sterimol/B2: 5.01952  Sterimol/B3: 5.61302
  Sterimol/B4: 5.7854  Sterimol/L: 16.8805 
 
 Surface and Volume Properties
  Accessible surface: 609.683  Positive charged surface: 405.514  Negative charged surface: 204.169  Volume: 327.125
  Hydrophobic surface: 479.119  Hydrophilic surface: 130.564
 
 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: no related molecules available.