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CHEMDIV-ZINC01785075

 MMsINC code: MMs00868298
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=NN(C(CC)C(OCC)=O)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C17H17N3O3S/c1-3-13(17(22)23-4-2)20-16(21)12-10-14(24-15(12)18-19-20)11-8-6-5-7-9-11/h5-10,13H,3-4H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -5.37927  SlogP: 4.2113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613081  Sterimol/B1: 2.40525  Sterimol/B2: 3.90824  Sterimol/B3: 4.51107
  Sterimol/B4: 7.23063  Sterimol/L: 19.0613 
 
 Surface and Volume Properties
  Accessible surface: 595.137  Positive charged surface: 315.354  Negative charged surface: 279.783  Volume: 313.25
  Hydrophobic surface: 491.205  Hydrophilic surface: 103.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.