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ASINEX-ZINC00053632

 MMsINC code: MMs00065903
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)N1CCCCC1
InChI:   InChI=1/C14H17N3OS2/c15-10-4-5-11-12(8-10)20-14(16-11)19-9-13(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9,15H2

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Potential Energy
Epot(MMFF94)=41.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -4.23474  SlogP: 2.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197186  Sterimol/B1: 2.73794  Sterimol/B2: 2.92811  Sterimol/B3: 3.2174
  Sterimol/B4: 6.29391  Sterimol/L: 17.337 
 
 Surface and Volume Properties
  Accessible surface: 539.582  Positive charged surface: 343.135  Negative charged surface: 196.446  Volume: 280.75
  Hydrophobic surface: 389.138  Hydrophilic surface: 150.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.