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CHEMBRIDGE-ZINC00679232

 MMsINC code: MMs00639930
Type: Neutral
Formula: C22H23N3O3S2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SC(CC)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H23N3O3S2/c1-4-18(21(28)24-15-8-6-14(7-9-15)13(3)26)29-22-25-17-11-10-16(12-19(17)30-22)23-20(27)5-2/h6-12,18H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=94.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.576 g/mol  logS: -6.94203  SlogP: 5.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748207  Sterimol/B1: 2.05957  Sterimol/B2: 3.67044  Sterimol/B3: 4.18495
  Sterimol/B4: 12.8819  Sterimol/L: 18.0415 
 
 Surface and Volume Properties
  Accessible surface: 724.166  Positive charged surface: 420.072  Negative charged surface: 304.094  Volume: 407.125
  Hydrophobic surface: 527.223  Hydrophilic surface: 196.943
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.