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PUBCHEM-ZINC05697958

 MMsINC code: MMs03352029
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1cc(cc1C1NC(=O)NC(C)=C1C(=O)N1CCCCC1)C
InChI:   InChI=1/C16H21N3O2S/c1-10-8-12(22-9-10)14-13(11(2)17-16(21)18-14)15(20)19-6-4-3-5-7-19/h8-9,14H,3-7H2,1-2H3,(H2,17,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=13.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -2.89726  SlogP: 2.79242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202326  Sterimol/B1: 2.2943  Sterimol/B2: 3.65778  Sterimol/B3: 3.9027
  Sterimol/B4: 9.04389  Sterimol/L: 12.7327 
 
 Surface and Volume Properties
  Accessible surface: 533.599  Positive charged surface: 336.704  Negative charged surface: 196.894  Volume: 301.125
  Hydrophobic surface: 423.947  Hydrophilic surface: 109.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.