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ASINEX-ZINC00553872

 MMsINC code: MMs00139179
Type: Neutral
Formula: C14H16N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(cc1)C)NC(=O)C
InChI:   InChI=1/C14H16N4O2S2/c1-9-3-5-11(6-4-9)7-15-12(20)8-21-14-18-17-13(22-14)16-10(2)19/h3-6H,7-8H2,1-2H3,(H,15,20)(H,16,17,19)

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Potential Energy
Epot(MMFF94)=44.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -5.57007  SlogP: 2.47982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256268  Sterimol/B1: 2.10873  Sterimol/B2: 3.61685  Sterimol/B3: 3.61851
  Sterimol/B4: 7.00886  Sterimol/L: 20.6623 
 
 Surface and Volume Properties
  Accessible surface: 616.027  Positive charged surface: 334.257  Negative charged surface: 281.769  Volume: 300.5
  Hydrophobic surface: 417.409  Hydrophilic surface: 198.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.