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ASINEX-ZINC00419235

 MMsINC code: MMs00132646
Type: Neutral
Formula: C13H18N4O3S
SMILES:   S(CC(=O)N1CCCC1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C13H18N4O3S/c1-2-20-12(19)9-7-15-13(16-11(9)14)21-8-10(18)17-5-3-4-6-17/h7H,2-6,8H2,1H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -3.27092  SlogP: 0.95  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014252  Sterimol/B1: 1.969  Sterimol/B2: 2.70811  Sterimol/B3: 2.96507
  Sterimol/B4: 8.36919  Sterimol/L: 17.398 
 
 Surface and Volume Properties
  Accessible surface: 569.099  Positive charged surface: 420.922  Negative charged surface: 148.178  Volume: 282
  Hydrophobic surface: 349.667  Hydrophilic surface: 219.432
 
 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.