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ENAMINE-ZINC00628143

 MMsINC code: MMs01234190
Type: Neutral
Formula: C20H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C20H20N4OS2/c1-20(2,3)13-8-10-14(11-9-13)21-17(25)12-26-18-22-23-19-24(18)15-6-4-5-7-16(15)27-19/h4-11H,12H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=114.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -8.54619  SlogP: 4.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203325  Sterimol/B1: 2.00393  Sterimol/B2: 4.11101  Sterimol/B3: 4.68014
  Sterimol/B4: 5.93323  Sterimol/L: 20.389 
 
 Surface and Volume Properties
  Accessible surface: 653.595  Positive charged surface: 348.93  Negative charged surface: 304.665  Volume: 366.5
  Hydrophobic surface: 468.811  Hydrophilic surface: 184.784
 
 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.