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ASINEX-ZINC04988640

 MMsINC code: MMs00424484
Type: Neutral
Formula: C9H12N2O3S
SMILES:   s1ccnc1N(C(=O)C)CC(OCC)=O
InChI:   InChI=1/C9H12N2O3S/c1-3-14-8(13)6-11(7(2)12)9-10-4-5-15-9/h4-5H,3,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=43.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.69509  SlogP: 1.0591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716343  Sterimol/B1: 2.94028  Sterimol/B2: 3.23109  Sterimol/B3: 4.07384
  Sterimol/B4: 6.19449  Sterimol/L: 13.2633 
 
 Surface and Volume Properties
  Accessible surface: 437.109  Positive charged surface: 277.613  Negative charged surface: 159.496  Volume: 205.375
  Hydrophobic surface: 328.275  Hydrophilic surface: 108.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.