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ENAMINE-ZINC03380489

 MMsINC code: MMs01406562
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(Cc1ccccc1C)CC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C16H19N3O3S/c1-10-6-4-5-7-11(10)8-23-9-12(20)13-14(17)18(2)16(22)19(3)15(13)21/h4-7H,8-9,17H2,1-3H3

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Potential Energy
Epot(MMFF94)=48.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.82183  SlogP: 1.75782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629323  Sterimol/B1: 2.23719  Sterimol/B2: 4.6474  Sterimol/B3: 4.72336
  Sterimol/B4: 6.28811  Sterimol/L: 17.441 
 
 Surface and Volume Properties
  Accessible surface: 571.729  Positive charged surface: 391.05  Negative charged surface: 180.679  Volume: 307.375
  Hydrophobic surface: 412.038  Hydrophilic surface: 159.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.