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CHEMDIV-ZINC00319403

 MMsINC code: MMs00849452
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cccc1C1N(N=C(C1)c1ccccc1)C(=O)CCC(O)=O
InChI:   InChI=1/C17H16N2O3S/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -3.32807  SlogP: 3.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803222  Sterimol/B1: 3.78158  Sterimol/B2: 3.86112  Sterimol/B3: 3.94772
  Sterimol/B4: 8.95547  Sterimol/L: 15.0495 
 
 Surface and Volume Properties
  Accessible surface: 581.738  Positive charged surface: 322.29  Negative charged surface: 259.448  Volume: 304.125
  Hydrophobic surface: 447.434  Hydrophilic surface: 134.304
 
 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


MMs00849453
CHEMDIV-ZINC00319403