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ENAMINE-ZINC04516541

 MMsINC code: MMs01545289
Type: Neutral
Formula: C21H26N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC(CCc2ccccc2)C)C)n1CC
InChI:   InChI=1/C21H26N4OS2/c1-4-25-19(18-11-8-14-27-18)23-24-21(25)28-16(3)20(26)22-15(2)12-13-17-9-6-5-7-10-17/h5-11,14-16H,4,12-13H2,1-3H3,(H,22,26)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.598 g/mol  logS: -6.99408  SlogP: 4.91097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369445  Sterimol/B1: 2.02248  Sterimol/B2: 2.99244  Sterimol/B3: 5.76828
  Sterimol/B4: 7.13538  Sterimol/L: 22.0688 
 
 Surface and Volume Properties
  Accessible surface: 717.992  Positive charged surface: 408.558  Negative charged surface: 309.434  Volume: 403.375
  Hydrophobic surface: 570.86  Hydrophilic surface: 147.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.