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NANOSIN-ZINC02030393

 MMsINC code: MMs02202030
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1c2ncnc(NCCCCCC(O)=O)c2cc1CC
InChI:   InChI=1/C14H19N3O2S/c1-2-10-8-11-13(16-9-17-14(11)20-10)15-7-5-3-4-6-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -3.65862  SlogP: 3.31057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021002  Sterimol/B1: 2.06021  Sterimol/B2: 2.42514  Sterimol/B3: 3.42516
  Sterimol/B4: 8.5403  Sterimol/L: 17.7631 
 
 Surface and Volume Properties
  Accessible surface: 567.755  Positive charged surface: 391.681  Negative charged surface: 170.624  Volume: 280
  Hydrophobic surface: 355.083  Hydrophilic surface: 212.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02202031
NANOSIN-ZINC02030393