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IFLAB-ZINC04941594

 MMsINC code: MMs02068759
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC(COC)C)C1
InChI:   InChI=1/C17H20N4O3S/c1-11(8-24-2)18-16(22)17(23)19-15-13-9-25-10-14(13)20-21(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=131.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -3.93532  SlogP: 2.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482797  Sterimol/B1: 2.4159  Sterimol/B2: 3.61568  Sterimol/B3: 4.04436
  Sterimol/B4: 9.21361  Sterimol/L: 16.4091 
 
 Surface and Volume Properties
  Accessible surface: 628.704  Positive charged surface: 411.065  Negative charged surface: 217.639  Volume: 332
  Hydrophobic surface: 461.057  Hydrophilic surface: 167.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.