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PUBCHEM-ZINC02934097

 MMsINC code: MMs02962286
Type: Neutral
Formula: C19H26N4OS
SMILES:   S=C(Nc1cc(OC)ccc1)N(C(C)c1cccnc1)CCN(C)C
InChI:   InChI=1/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -3.56102  SlogP: 3.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778528  Sterimol/B1: 2.13845  Sterimol/B2: 5.03669  Sterimol/B3: 5.661
  Sterimol/B4: 6.77545  Sterimol/L: 17.1366 
 
 Surface and Volume Properties
  Accessible surface: 627.567  Positive charged surface: 453.23  Negative charged surface: 174.337  Volume: 359.75
  Hydrophobic surface: 532.929  Hydrophilic surface: 94.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02962287
PUBCHEM-ZINC02934097