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IBS-ZINC02249176

 MMsINC code: MMs01814902
Type: Neutral
Formula: C20H26N4OS
SMILES:   s1c2c(nc(nc2NCCC(C)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H26N4OS/c1-11(2)6-7-21-18-17-16(22-12(3)23-18)14-8-13-10-25-20(4,5)9-15(13)24-19(14)26-17/h8,11H,6-7,9-10H2,1-5H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=65.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.87685  SlogP: 5.12359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248402  Sterimol/B1: 2.07896  Sterimol/B2: 2.78308  Sterimol/B3: 3.68446
  Sterimol/B4: 8.42334  Sterimol/L: 20.3433 
 
 Surface and Volume Properties
  Accessible surface: 666.7  Positive charged surface: 458.982  Negative charged surface: 202.568  Volume: 360.375
  Hydrophobic surface: 493.827  Hydrophilic surface: 172.873
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.