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CHEMBRIDGE-ZINC04869082

 MMsINC code: MMs00806940
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(Cc1cc(ccc1)C)c1nnc(n1CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H24N4OS/c1-4-25-19(16(3)22-20(26)18-11-6-5-7-12-18)23-24-21(25)27-14-17-10-8-9-15(2)13-17/h5-13,16H,4,14H2,1-3H3,(H,22,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.14262  SlogP: 5.01802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628231  Sterimol/B1: 2.21833  Sterimol/B2: 2.81058  Sterimol/B3: 6.73226
  Sterimol/B4: 7.004  Sterimol/L: 20.8981 
 
 Surface and Volume Properties
  Accessible surface: 691.877  Positive charged surface: 397.761  Negative charged surface: 294.116  Volume: 378.25
  Hydrophobic surface: 555.819  Hydrophilic surface: 136.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.