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IFLAB-ZINC04941643

 MMsINC code: MMs02068804
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)N2CCC(CC2)C)C1
InChI:   InChI=1/C19H22N4O2S/c1-13-7-9-22(10-8-13)19(25)18(24)20-17-15-11-26-12-16(15)21-23(17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=129.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.62885  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11472  Sterimol/B1: 2.84838  Sterimol/B2: 4.71153  Sterimol/B3: 5.86902
  Sterimol/B4: 6.49382  Sterimol/L: 15.4866 
 
 Surface and Volume Properties
  Accessible surface: 611.64  Positive charged surface: 384.141  Negative charged surface: 227.499  Volume: 345.5
  Hydrophobic surface: 457.037  Hydrophilic surface: 154.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.