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IFLAB-ZINC04941613

 MMsINC code: MMs02068781
Type: Neutral
Formula: C22H28N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC2CC(CC(C2)C)(C)C)C1
InChI:   InChI=1/C22H28N4O2S/c1-14-9-15(11-22(2,3)10-14)23-20(27)21(28)24-19-17-12-29-13-18(17)25-26(19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)(H,24,28)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=147.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -6.48227  SlogP: 4.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637827  Sterimol/B1: 2.44618  Sterimol/B2: 4.01707  Sterimol/B3: 5.86681
  Sterimol/B4: 9.42114  Sterimol/L: 16.623 
 
 Surface and Volume Properties
  Accessible surface: 697.159  Positive charged surface: 436.726  Negative charged surface: 260.433  Volume: 395.5
  Hydrophobic surface: 494.001  Hydrophilic surface: 203.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.