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IBS-ZINC02349729

 MMsINC code: MMs01839952
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S1CC(=O)N=C1NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C16H20N4O2S/c21-14(17-16-18-15(22)12-23-16)11-20-8-6-19(7-9-20)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18,21,22)

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Potential Energy
Epot(MMFF94)=89.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.5417  SlogP: 0.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565445  Sterimol/B1: 2.69238  Sterimol/B2: 2.74392  Sterimol/B3: 4.42031
  Sterimol/B4: 7.47481  Sterimol/L: 17.2898 
 
 Surface and Volume Properties
  Accessible surface: 587.899  Positive charged surface: 394.114  Negative charged surface: 193.785  Volume: 308.375
  Hydrophobic surface: 416.344  Hydrophilic surface: 171.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01839953
IBS-ZINC02349729