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IFLAB-ZINC05239859

 MMsINC code: MMs02080300
Type: Neutral
Formula: C16H23N3OS
SMILES:   s1c2c(nc1N(C(=O)C(C)C)CCCN(C)C)cccc2
InChI:   InChI=1/C16H23N3OS/c1-12(2)15(20)19(11-7-10-18(3)4)16-17-13-8-5-6-9-14(13)21-16/h5-6,8-9,12H,7,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -3.27839  SlogP: 3.237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820068  Sterimol/B1: 2.41994  Sterimol/B2: 3.75953  Sterimol/B3: 4.72078
  Sterimol/B4: 7.91135  Sterimol/L: 15.3576 
 
 Surface and Volume Properties
  Accessible surface: 560.492  Positive charged surface: 399.186  Negative charged surface: 161.306  Volume: 306.5
  Hydrophobic surface: 486.881  Hydrophilic surface: 73.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02080301
IFLAB-ZINC05239859