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IBS-ZINC02258091

 MMsINC code: MMs01816930
Type: Neutral
Formula: C17H20N4OS
SMILES:   s1c2c(ncnc2NCCO)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C17H20N4OS/c1-9(2)13-11-5-3-4-10(11)12-14-15(23-17(12)21-13)16(18-6-7-22)20-8-19-14/h8-9,22H,3-7H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=58.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -4.77969  SlogP: 3.25574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399074  Sterimol/B1: 2.16694  Sterimol/B2: 2.40446  Sterimol/B3: 4.83691
  Sterimol/B4: 7.81805  Sterimol/L: 15.651 
 
 Surface and Volume Properties
  Accessible surface: 583.212  Positive charged surface: 431.96  Negative charged surface: 145.717  Volume: 313.125
  Hydrophobic surface: 403.022  Hydrophilic surface: 180.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.