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PUBCHEM-ZINC03049939

 MMsINC code: MMs02986231
Type: Neutral
Formula: C19H26N4OS
SMILES:   S=C(Nc1cc(OC)ccc1)N(C(C)c1ccncc1)CCN(C)C
InChI:   InChI=1/C19H26N4OS/c1-15(16-8-10-20-11-9-16)23(13-12-22(2)3)19(25)21-17-6-5-7-18(14-17)24-4/h5-11,14-15H,12-13H2,1-4H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.113 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: 0.165506  Sterimol/B1: 2.44111  Sterimol/B2: 5.89954  Sterimol/B3: 6.41042
  Sterimol/B4: 7.06788  Sterimol/L: 14.7005 
 
 Surface and Volume Properties
  Accessible surface: 616.121  Positive charged surface: 473.495  Negative charged surface: 142.625  Volume: 361
  Hydrophobic surface: 533.341  Hydrophilic surface: 82.78
 
 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


MMs02986232
PUBCHEM-ZINC03049939