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ASINEX-ZINC04937652

 MMsINC code: MMs00406004
Type: Neutral
Formula: C16H22N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H22N4O3S/c1-14-4-6-15(7-5-14)24(22,23)19(2)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -2.43927  SlogP: 1.28492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716544  Sterimol/B1: 2.03941  Sterimol/B2: 2.91979  Sterimol/B3: 4.77009
  Sterimol/B4: 9.69161  Sterimol/L: 16.2551 
 
 Surface and Volume Properties
  Accessible surface: 613.911  Positive charged surface: 434.537  Negative charged surface: 179.374  Volume: 329.75
  Hydrophobic surface: 483.366  Hydrophilic surface: 130.545
 
 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.