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IBS-ZINC02328889

 MMsINC code: MMs01833841
Type: Neutral
Formula: C15H18N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(O)cc1)C1CCCCC1
InChI:   InChI=1/C15H18N4OS/c20-13-8-6-11(7-9-13)10-16-19-14(17-18-15(19)21)12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H,18,21)/b16-10-

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Potential Energy
Epot(MMFF94)=133.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.402 g/mol  logS: -4.98175  SlogP: 3.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137048  Sterimol/B1: 2.75948  Sterimol/B2: 4.67152  Sterimol/B3: 5.10761
  Sterimol/B4: 5.57794  Sterimol/L: 13.7278 
 
 Surface and Volume Properties
  Accessible surface: 506.095  Positive charged surface: 312.832  Negative charged surface: 193.264  Volume: 282.25
  Hydrophobic surface: 328.342  Hydrophilic surface: 177.753
 
 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.