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IBS-ZINC04889415

 MMsINC code: MMs01905528
Type: Neutral
Formula: C15H18N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)C1CCCCC1
InChI:   InChI=1/C15H18N4OS/c20-13-9-5-4-8-12(13)10-16-19-14(17-18-15(19)21)11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2,(H,18,21)/b16-10+

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Potential Energy
Epot(MMFF94)=81.9466 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: 0.159574  Sterimol/B1: 2.73855  Sterimol/B2: 2.75473  Sterimol/B3: 4.97329
  Sterimol/B4: 8.09249  Sterimol/L: 13.8376 
 
 Surface and Volume Properties
  Accessible surface: 548.488  Positive charged surface: 330.349  Negative charged surface: 218.139  Volume: 286.5
  Hydrophobic surface: 406.424  Hydrophilic surface: 142.064
 
 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.