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ASINEX-ZINC04906994

 MMsINC code: MMs00401945
Type: Neutral
Formula: C13H16N2O3S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C13H16N2O3S2/c1-8-10(12(16)18-6-5-17-2)11(15-13(19)14-8)9-4-3-7-20-9/h3-4,7,11H,5-6H2,1-2H3,(H2,14,15,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=35.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.414 g/mol  logS: -3.68351  SlogP: 1.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144235  Sterimol/B1: 2.2685  Sterimol/B2: 3.60042  Sterimol/B3: 4.42854
  Sterimol/B4: 7.47452  Sterimol/L: 14.4118 
 
 Surface and Volume Properties
  Accessible surface: 513.1  Positive charged surface: 309.086  Negative charged surface: 204.014  Volume: 276.75
  Hydrophobic surface: 367.983  Hydrophilic surface: 145.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.