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IBS-ZINC02409012

 MMsINC code: MMs01854563
Type: Neutral
Formula: C18H22N4O3S
SMILES:   s1c2c(ncnc2NCCOCCO)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C18H22N4O3S/c1-18(2)8-13-11(9-25-18)7-12-14-15(26-17(12)22-13)16(21-10-20-14)19-3-5-24-6-4-23/h7,10,23H,3-6,8-9H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=81.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -4.26524  SlogP: 2.77797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360041  Sterimol/B1: 2.93215  Sterimol/B2: 3.74387  Sterimol/B3: 3.79602
  Sterimol/B4: 8.07302  Sterimol/L: 18.8014 
 
 Surface and Volume Properties
  Accessible surface: 644.556  Positive charged surface: 478.815  Negative charged surface: 160.334  Volume: 344.625
  Hydrophobic surface: 429.218  Hydrophilic surface: 215.338
 
 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: no related molecules available.