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IBS-ZINC02410632

 MMsINC code: MMs01855083
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c2c(ncnc2N(CCO)C)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C21H20N4OS/c1-25(10-11-26)20-19-18(22-12-23-20)16-14-8-5-9-15(14)17(24-21(16)27-19)13-6-3-2-4-7-13/h2-4,6-7,12,26H,5,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=145.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -6.58889  SlogP: 3.82364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468322  Sterimol/B1: 2.46366  Sterimol/B2: 3.08912  Sterimol/B3: 5.49096
  Sterimol/B4: 7.80144  Sterimol/L: 17.7389 
 
 Surface and Volume Properties
  Accessible surface: 618.717  Positive charged surface: 435.214  Negative charged surface: 174.916  Volume: 353.375
  Hydrophobic surface: 491.208  Hydrophilic surface: 127.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.