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PUBCHEM-ZINC00837988

 MMsINC code: MMs02739267
Type: Neutral
Formula: C20H25N3O2S
SMILES:   S1C=C(N2N=C(C)C(=O)N=C12)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C20H25N3O2S/c1-11-17(25)21-18-23(22-11)15(10-26-18)12-8-13(19(2,3)4)16(24)14(9-12)20(5,6)7/h8-10,24H,1-7H3

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Potential Energy
Epot(MMFF94)=150.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -6.59074  SlogP: 4.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163486  Sterimol/B1: 2.41874  Sterimol/B2: 5.20972  Sterimol/B3: 5.84591
  Sterimol/B4: 6.51115  Sterimol/L: 15.0439 
 
 Surface and Volume Properties
  Accessible surface: 596.781  Positive charged surface: 340.751  Negative charged surface: 256.03  Volume: 361.375
  Hydrophobic surface: 347.323  Hydrophilic surface: 249.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.