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PUBCHEM-ZINC00441409

 MMsINC code: MMs02683829
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1cc(cc1C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1)C
InChI:   InChI=1/C17H17N3O2S/c1-10-8-13(23-9-10)15-14(11(2)18-17(22)20-15)16(21)19-12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.07296  SlogP: 3.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166952  Sterimol/B1: 2.20988  Sterimol/B2: 3.58654  Sterimol/B3: 3.97808
  Sterimol/B4: 10.3876  Sterimol/L: 14.5393 
 
 Surface and Volume Properties
  Accessible surface: 553.21  Positive charged surface: 299.845  Negative charged surface: 253.365  Volume: 302.25
  Hydrophobic surface: 436.396  Hydrophilic surface: 116.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.