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NCID-ZINC01639689

 MMsINC code: MMs02281861
Type: Neutral
Formula: C18H23N5O2S
SMILES:   S(Cc1ccccc1)c1ncnc2n(cnc12)CCN(CCO)CCO
InChI:   InChI=1/C18H23N5O2S/c24-10-8-22(9-11-25)6-7-23-14-21-16-17(23)19-13-20-18(16)26-12-15-4-2-1-3-5-15/h1-5,13-14,24-25H,6-12H2

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Potential Energy
Epot(MMFF94)=93.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.481 g/mol  logS: -3.95932  SlogP: 1.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406326  Sterimol/B1: 3.43433  Sterimol/B2: 3.74485  Sterimol/B3: 3.9869
  Sterimol/B4: 5.17603  Sterimol/L: 20.8618 
 
 Surface and Volume Properties
  Accessible surface: 670.94  Positive charged surface: 506.633  Negative charged surface: 164.307  Volume: 354.125
  Hydrophobic surface: 473.03  Hydrophilic surface: 197.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02281862
NCID-ZINC01639689