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ENAMINE-ZINC06784904

 MMsINC code: MMs01696002
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(CCCNC(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1ccccc1
InChI:   InChI=1/C22H31N3O3S/c1-16-12-21(2,3)15-22(13-16)19(27)25(20(28)24-22)14-18(26)23-10-7-11-29-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,23,26)(H,24,28)/t16-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -6.24137  SlogP: 3.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248736  Sterimol/B1: 1.969  Sterimol/B2: 3.74344  Sterimol/B3: 4.17905
  Sterimol/B4: 7.81053  Sterimol/L: 22.9313 
 
 Surface and Volume Properties
  Accessible surface: 722.644  Positive charged surface: 456.85  Negative charged surface: 265.794  Volume: 403.375
  Hydrophobic surface: 511.621  Hydrophilic surface: 211.023
 
 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.