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IFLAB-ZINC04941608

 MMsINC code: MMs02068776
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC2CCCC2)C1
InChI:   InChI=1/C18H20N4O2S/c23-17(19-12-6-4-5-7-12)18(24)20-16-14-10-25-11-15(14)21-22(16)13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=124.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.42139  SlogP: 3.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483249  Sterimol/B1: 2.53292  Sterimol/B2: 3.1472  Sterimol/B3: 3.16468
  Sterimol/B4: 10.7149  Sterimol/L: 15.7451 
 
 Surface and Volume Properties
  Accessible surface: 620.873  Positive charged surface: 382.961  Negative charged surface: 237.912  Volume: 329.5
  Hydrophobic surface: 471.881  Hydrophilic surface: 148.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.