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PUBCHEM-ZINC01316870

 MMsINC code: MMs02796321
Type: Neutral
Formula: C20H21N5S
SMILES:   s1c2cc(Nc3nc(nc4c3cccc4)CCN(C)C)ccc2nc1C
InChI:   InChI=1/C20H21N5S/c1-13-21-17-9-8-14(12-18(17)26-13)22-20-15-6-4-5-7-16(15)23-19(24-20)10-11-25(2)3/h4-9,12H,10-11H2,1-3H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=79.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -4.50814  SlogP: 4.39559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621216  Sterimol/B1: 3.33387  Sterimol/B2: 3.85437  Sterimol/B3: 6.01747
  Sterimol/B4: 8.28884  Sterimol/L: 16.3611 
 
 Surface and Volume Properties
  Accessible surface: 647.501  Positive charged surface: 431.913  Negative charged surface: 210.442  Volume: 354
  Hydrophobic surface: 585.829  Hydrophilic surface: 61.672
 
 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


MMs02796322
PUBCHEM-ZINC01316870