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ENAMINE-ZINC03503959

 MMsINC code: MMs01478449
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1c(nnc1NC(=O)Cc1ccc(OCc2c(noc2C)C)cc1)CC
InChI:   InChI=1/C18H20N4O3S/c1-4-17-20-21-18(26-17)19-16(23)9-13-5-7-14(8-6-13)24-10-15-11(2)22-25-12(15)3/h5-8H,4,9-10H2,1-3H3,(H,19,21,23)

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Potential Energy
Epot(MMFF94)=79.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.64002  SlogP: 3.73188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322907  Sterimol/B1: 2.58618  Sterimol/B2: 3.91598  Sterimol/B3: 4.8625
  Sterimol/B4: 6.64954  Sterimol/L: 20.611 
 
 Surface and Volume Properties
  Accessible surface: 664.526  Positive charged surface: 387.822  Negative charged surface: 276.704  Volume: 344.375
  Hydrophobic surface: 517.842  Hydrophilic surface: 146.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.