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PUBCHEM-ZINC03079902

 MMsINC code: MMs02990848
Type: Neutral
Formula: C18H25N3OS
SMILES:   S1C(CCCCC)C(=O)N=C1N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H25N3OS/c1-4-5-6-7-16-17(22)20-18(23-16)21-19-12-14-8-10-15(11-9-14)13(2)3/h8-13,16H,4-7H2,1-3H3,(H,20,21,22)/b19-12+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=56.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -7.02801  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312473  Sterimol/B1: 2.56999  Sterimol/B2: 4.07439  Sterimol/B3: 4.81414
  Sterimol/B4: 5.31739  Sterimol/L: 21.8364 
 
 Surface and Volume Properties
  Accessible surface: 658.775  Positive charged surface: 433.325  Negative charged surface: 225.451  Volume: 338.75
  Hydrophobic surface: 440.401  Hydrophilic surface: 218.374
 
 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.