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IFLAB-ZINC01784741

 MMsINC code: MMs01985952
Type: Neutral
Formula: C17H15N3O4S
SMILES:   s1c2N=CN(CC(O)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C17H15N3O4S/c1-9-5-3-4-6-11(9)19-15(23)14-10(2)13-16(25-14)18-8-20(17(13)24)7-12(21)22/h3-6,8H,7H2,1-2H3,(H,19,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=66.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.38644  SlogP: 2.81744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232745  Sterimol/B1: 2.02862  Sterimol/B2: 3.13167  Sterimol/B3: 3.74422
  Sterimol/B4: 6.70641  Sterimol/L: 18.4446 
 
 Surface and Volume Properties
  Accessible surface: 576.503  Positive charged surface: 324.614  Negative charged surface: 251.889  Volume: 311.625
  Hydrophobic surface: 393.062  Hydrophilic surface: 183.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01985953
IFLAB-ZINC01784741