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ENAMINE-ZINC05021554

 MMsINC code: MMs01577180
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-/m1/s1

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Potential Energy
Epot(MMFF94)=113.307 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: 0.0343692  Sterimol/B1: 3.51054  Sterimol/B2: 3.96567  Sterimol/B3: 4.04915
  Sterimol/B4: 4.22445  Sterimol/L: 21.264 
 
 Surface and Volume Properties
  Accessible surface: 652.284  Positive charged surface: 380.261  Negative charged surface: 272.022  Volume: 351.625
  Hydrophobic surface: 498.293  Hydrophilic surface: 153.991
 
 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.