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ASINEX-ZINC00202471

 MMsINC code: MMs00091480
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1c(nnc1SC(CC)C(=O)NC(C)c1ccccc1)N
InChI:   InChI=1/C14H18N4OS2/c1-3-11(20-14-18-17-13(15)21-14)12(19)16-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,15,17)(H,16,19)/t9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -5.46377  SlogP: 2.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995048  Sterimol/B1: 2.46861  Sterimol/B2: 3.8154  Sterimol/B3: 4.05682
  Sterimol/B4: 9.38426  Sterimol/L: 15.7104 
 
 Surface and Volume Properties
  Accessible surface: 571.315  Positive charged surface: 317.769  Negative charged surface: 253.546  Volume: 297.625
  Hydrophobic surface: 367.888  Hydrophilic surface: 203.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.