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ASINEX-ZINC04938198

 MMsINC code: MMs00406205
Type: Neutral
Formula: C16H23N5O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1ccccc1)N(C)C
InChI:   InChI=1/C16H23N5O3S/c1-19(2)25(23,24)21(15-7-4-3-5-8-15)13-16(22)18-9-6-11-20-12-10-17-14-20/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.458 g/mol  logS: -1.73822  SlogP: 0.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604106  Sterimol/B1: 3.55137  Sterimol/B2: 3.75967  Sterimol/B3: 3.94882
  Sterimol/B4: 8.04035  Sterimol/L: 17.7031 
 
 Surface and Volume Properties
  Accessible surface: 634.234  Positive charged surface: 471.66  Negative charged surface: 162.574  Volume: 342
  Hydrophobic surface: 515.685  Hydrophilic surface: 118.549
 
 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.