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ASINEX-ZINC05001019

 MMsINC code: MMs00430143
Type: Neutral
Formula: C13H18N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)CCO)c2cc1C
InChI:   InChI=1/C13H18N4OS/c1-10-8-11-12(14-9-15-13(11)19-10)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.38 g/mol  logS: -2.94892  SlogP: 1.11402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077785  Sterimol/B1: 2.13025  Sterimol/B2: 3.22654  Sterimol/B3: 4.00247
  Sterimol/B4: 8.48928  Sterimol/L: 13.967 
 
 Surface and Volume Properties
  Accessible surface: 498.161  Positive charged surface: 366.093  Negative charged surface: 127.337  Volume: 259.625
  Hydrophobic surface: 364.693  Hydrophilic surface: 133.468
 
 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


MMs00430144
ASINEX-ZINC05001019