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ENAMINE-ZINC05021553

 MMsINC code: MMs01577179
Type: Neutral
Formula: C19H21N5OS
SMILES:   S(C(C(=O)N(C)c1ccccc1)C)c1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N5OS/c1-13-9-11-15(12-10-13)17-21-22-19(24(17)20)26-14(2)18(25)23(3)16-7-5-4-6-8-16/h4-12,14H,20H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=113.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.477 g/mol  logS: -6.96368  SlogP: 3.11092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240962  Sterimol/B1: 2.9852  Sterimol/B2: 3.95602  Sterimol/B3: 4.01011
  Sterimol/B4: 4.13413  Sterimol/L: 21.3714 
 
 Surface and Volume Properties
  Accessible surface: 648.762  Positive charged surface: 378.504  Negative charged surface: 270.258  Volume: 355.125
  Hydrophobic surface: 494.527  Hydrophilic surface: 154.235
 
 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.