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ENAMINE-ZINC05929938

 MMsINC code: MMs01645257
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(=O)(=O)(NCCc1ncccc1)c1cc(NC(=O)C)ccc1OC
InChI:   InChI=1/C16H19N3O4S/c1-12(20)19-14-6-7-15(23-2)16(11-14)24(21,22)18-10-8-13-5-3-4-9-17-13/h3-7,9,11,18H,8,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=58.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -2.20684  SlogP: 1.56957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774136  Sterimol/B1: 2.12975  Sterimol/B2: 3.88474  Sterimol/B3: 5.58349
  Sterimol/B4: 5.75763  Sterimol/L: 17.7544 
 
 Surface and Volume Properties
  Accessible surface: 577.563  Positive charged surface: 358.795  Negative charged surface: 218.768  Volume: 312.375
  Hydrophobic surface: 435.648  Hydrophilic surface: 141.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.