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ASINEX-ZINC04999448

 MMsINC code: MMs00428322
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(C(C(=O)Nc1ccccc1)C)C=1NC(=O)C=C(OC)N=1
InChI:   InChI=1/C14H15N3O3S/c1-9(13(19)15-10-6-4-3-5-7-10)21-14-16-11(18)8-12(17-14)20-2/h3-9H,1-2H3,(H,15,19)(H,16,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.4137  SlogP: 1.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553718  Sterimol/B1: 2.25104  Sterimol/B2: 4.61533  Sterimol/B3: 4.799
  Sterimol/B4: 4.93237  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 526.716  Positive charged surface: 311.69  Negative charged surface: 215.026  Volume: 276.875
  Hydrophobic surface: 337.676  Hydrophilic surface: 189.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.