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IFLAB-ZINC04941588

 MMsINC code: MMs02068754
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCCOC)C1
InChI:   InChI=1/C17H20N4O3S/c1-24-9-5-8-18-16(22)17(23)19-15-13-10-25-11-14(13)20-21(15)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,18,22)(H,19,23)

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Potential Energy
Epot(MMFF94)=123.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -3.80988  SlogP: 2.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297743  Sterimol/B1: 2.93719  Sterimol/B2: 3.47085  Sterimol/B3: 5.98725
  Sterimol/B4: 7.27007  Sterimol/L: 18.0951 
 
 Surface and Volume Properties
  Accessible surface: 644.917  Positive charged surface: 426.327  Negative charged surface: 218.59  Volume: 332.125
  Hydrophobic surface: 477.534  Hydrophilic surface: 167.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.