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ASINEX-ZINC05002222

 MMsINC code: MMs00431539
Type: Neutral
Formula: C15H15N3O3S
SMILES:   s1cnnc1NC(=O)CCC1CC(OC1c1ccccc1)=O
InChI:   InChI=1/C15H15N3O3S/c19-12(17-15-18-16-9-22-15)7-6-11-8-13(20)21-14(11)10-4-2-1-3-5-10/h1-5,9,11,14H,6-8H2,(H,17,18,19)/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=52.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.89203  SlogP: 2.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641114  Sterimol/B1: 2.92434  Sterimol/B2: 3.03109  Sterimol/B3: 3.94225
  Sterimol/B4: 7.64178  Sterimol/L: 17.274 
 
 Surface and Volume Properties
  Accessible surface: 551.415  Positive charged surface: 297.113  Negative charged surface: 254.303  Volume: 281.5
  Hydrophobic surface: 350.764  Hydrophilic surface: 200.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.