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ENAMINE-ZINC01971158

 MMsINC code: MMs01246872
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SC(C(=O)Nc1ccccc1OC)C)C
InChI:   InChI=1/C21H23N3O2S2/c1-12-8-9-14-17(10-12)28-21-18(14)20(22-11-23-21)27-13(2)19(25)24-15-6-4-5-7-16(15)26-3/h4-7,11-13H,8-10H2,1-3H3,(H,24,25)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -7.86338  SlogP: 4.94394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671217  Sterimol/B1: 2.40905  Sterimol/B2: 4.18326  Sterimol/B3: 4.53583
  Sterimol/B4: 9.40019  Sterimol/L: 17.9886 
 
 Surface and Volume Properties
  Accessible surface: 679.143  Positive charged surface: 456.757  Negative charged surface: 217.25  Volume: 381.25
  Hydrophobic surface: 525.685  Hydrophilic surface: 153.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.