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ASINEX-ZINC04966521

 MMsINC code: MMs00415272
Type: Neutral
Formula: C14H20N4OS
SMILES:   S(C)c1nnc(n1CCN(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C14H20N4OS/c1-17(2)9-10-18-13(15-16-14(18)20-4)11-5-7-12(19-3)8-6-11/h5-8H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.407 g/mol  logS: -4.13446  SlogP: 2.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558048  Sterimol/B1: 2.12789  Sterimol/B2: 2.49345  Sterimol/B3: 4.26421
  Sterimol/B4: 8.81885  Sterimol/L: 15.7801 
 
 Surface and Volume Properties
  Accessible surface: 543.228  Positive charged surface: 389.679  Negative charged surface: 153.549  Volume: 287.375
  Hydrophobic surface: 456.35  Hydrophilic surface: 86.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00415273
ASINEX-ZINC04966521