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IBS-ZINC02444160

 MMsINC code: MMs01866517
Type: Neutral
Formula: C13H19N3OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(nc(c1)C)C
InChI:   InChI=1/C13H19N3OS/c1-10-8-12(15-11(2)14-10)18-9-13(17)16-6-4-3-5-7-16/h8H,3-7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=21.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.381 g/mol  logS: -2.74681  SlogP: 2.19804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031517  Sterimol/B1: 2.74343  Sterimol/B2: 3.28892  Sterimol/B3: 3.33356
  Sterimol/B4: 5.74102  Sterimol/L: 15.7532 
 
 Surface and Volume Properties
  Accessible surface: 516.185  Positive charged surface: 359.869  Negative charged surface: 156.316  Volume: 261.625
  Hydrophobic surface: 421.962  Hydrophilic surface: 94.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.