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ENAMINE-ZINC06848757

 MMsINC code: MMs01705080
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S1CCC(NC(=O)CN2C(=O)C(NC2=O)(CC)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H23N3O3S/c1-2-22(15-8-4-3-5-9-15)20(27)25(21(28)24-22)14-19(26)23-17-12-13-29-18-11-7-6-10-16(17)18/h3-11,17H,2,12-14H2,1H3,(H,23,26)(H,24,28)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.64385  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894787  Sterimol/B1: 2.24896  Sterimol/B2: 4.95082  Sterimol/B3: 5.66895
  Sterimol/B4: 6.04548  Sterimol/L: 17.9575 
 
 Surface and Volume Properties
  Accessible surface: 636.356  Positive charged surface: 373.612  Negative charged surface: 262.744  Volume: 378.625
  Hydrophobic surface: 475.296  Hydrophilic surface: 161.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.