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ENAMINE-ZINC00038246

 MMsINC code: MMs01222168
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cc(c2c1ncnc2N1CC(OC(C1)C)C)-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c1-12-8-21(9-13(2)22-12)17-16-15(14-6-4-3-5-7-14)10-23-18(16)20-11-19-17/h3-7,10-13H,8-9H2,1-2H3/t12-,13+

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Potential Energy
Epot(MMFF94)=126.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.16362  SlogP: 3.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3948  Sterimol/B1: 2.27974  Sterimol/B2: 5.89003  Sterimol/B3: 6.22396
  Sterimol/B4: 7.15811  Sterimol/L: 12.6642 
 
 Surface and Volume Properties
  Accessible surface: 527.651  Positive charged surface: 328.353  Negative charged surface: 195.721  Volume: 310.375
  Hydrophobic surface: 407.524  Hydrophilic surface: 120.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.