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ASINEX-ZINC00131635

 MMsINC code: MMs00080301
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(O)=O)C)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C17H16N2O3S/c1-3-11-4-6-12(7-5-11)13-8-23-15-14(13)16(20)19(9-18-15)10(2)17(21)22/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -5.68532  SlogP: 3.56617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701102  Sterimol/B1: 3.0699  Sterimol/B2: 3.30793  Sterimol/B3: 4.40595
  Sterimol/B4: 7.55032  Sterimol/L: 15.0295 
 
 Surface and Volume Properties
  Accessible surface: 553.176  Positive charged surface: 306.123  Negative charged surface: 247.052  Volume: 298.625
  Hydrophobic surface: 376.809  Hydrophilic surface: 176.367
 
 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


MMs00080302
ASINEX-ZINC00131635