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PUBCHEM-ZINC05884902

 MMsINC code: MMs03428342
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(C(CC)C)C=1NC(=O)C(CN(C)C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.60628  SlogP: 3.06227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119195  Sterimol/B1: 2.88007  Sterimol/B2: 4.41535  Sterimol/B3: 4.97517
  Sterimol/B4: 7.56467  Sterimol/L: 15.1884 
 
 Surface and Volume Properties
  Accessible surface: 587.048  Positive charged surface: 410.08  Negative charged surface: 176.968  Volume: 334.875
  Hydrophobic surface: 457.376  Hydrophilic surface: 129.672
 
 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


MMs03428343
PUBCHEM-ZINC05884902