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IFLAB-ZINC00955585

 MMsINC code: MMs01982207
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1c2N=CN(C(C(OC)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C18H17N3O4S/c1-10-13-16(19-9-21(17(13)23)11(2)18(24)25-3)26-14(10)15(22)20-12-7-5-4-6-8-12/h4-9,11H,1-3H3,(H,20,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -4.96551  SlogP: 2.98592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426286  Sterimol/B1: 2.25925  Sterimol/B2: 3.51218  Sterimol/B3: 4.42893
  Sterimol/B4: 6.03968  Sterimol/L: 20.2122 
 
 Surface and Volume Properties
  Accessible surface: 611.551  Positive charged surface: 362.844  Negative charged surface: 248.708  Volume: 332
  Hydrophobic surface: 475.666  Hydrophilic surface: 135.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.