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ENAMINE-ZINC03557285

 MMsINC code: MMs01507126
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S(C(C(=O)Nc1ccccc1)C)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C16H16N4O2S/c1-11(15(21)17-12-7-4-3-5-8-12)23-16-19-18-14(20(16)2)13-9-6-10-22-13/h3-11H,1-2H3,(H,17,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -6.07728  SlogP: 3.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373399  Sterimol/B1: 2.34442  Sterimol/B2: 2.47632  Sterimol/B3: 5.19237
  Sterimol/B4: 5.40454  Sterimol/L: 19.6788 
 
 Surface and Volume Properties
  Accessible surface: 583.325  Positive charged surface: 330.687  Negative charged surface: 252.639  Volume: 305.125
  Hydrophobic surface: 465.599  Hydrophilic surface: 117.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.