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MAYBRIDGE-ZINC01043830

 MMsINC code: MMs02155316
Type: Neutral
Formula: C20H19N3OS3
SMILES:   s1c(ccc1-c1sc(-c2n(ncc2)C(=O)C(C)(C)C)c(n1)C)-c1sccc1
InChI:   InChI=1/C20H19N3OS3/c1-12-17(13-9-10-21-23(13)19(24)20(2,3)4)27-18(22-12)16-8-7-15(26-16)14-6-5-11-25-14/h5-11H,1-4H3

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Potential Energy
Epot(MMFF94)=103.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.59 g/mol  logS: -6.58785  SlogP: 6.45832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493734  Sterimol/B1: 2.22084  Sterimol/B2: 2.9532  Sterimol/B3: 4.40942
  Sterimol/B4: 9.03973  Sterimol/L: 18.614 
 
 Surface and Volume Properties
  Accessible surface: 663.03  Positive charged surface: 369.572  Negative charged surface: 293.458  Volume: 374.5
  Hydrophobic surface: 584.507  Hydrophilic surface: 78.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.