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OTAVA-ZINC05550249

 MMsINC code: MMs02600062
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cc(c2c1ncnc2N1CCOCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H19N3OS/c1-12-3-4-14(9-13(12)2)15-10-23-18-16(15)17(19-11-20-18)21-5-7-22-8-6-21/h3-4,9-11H,5-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=133.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.45704  SlogP: 3.81174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182232  Sterimol/B1: 2.92167  Sterimol/B2: 4.48982  Sterimol/B3: 4.63608
  Sterimol/B4: 6.94247  Sterimol/L: 13.5831 
 
 Surface and Volume Properties
  Accessible surface: 517.367  Positive charged surface: 338.659  Negative charged surface: 175.513  Volume: 309.25
  Hydrophobic surface: 428.753  Hydrophilic surface: 88.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.