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COMGENEX-ZINC04374868

 MMsINC code: MMs01133727
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C22H32N2O2S/c1-15(2)16(3)23-20(25)19-14-27-22(18-12-8-5-9-13-18)24(19)21(26)17-10-6-4-7-11-17/h4,6-7,10-11,15-16,18-19,22H,5,8-9,12-14H2,1-3H3,(H,23,25)/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -5.85137  SlogP: 4.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991094  Sterimol/B1: 2.96279  Sterimol/B2: 4.20457  Sterimol/B3: 4.21072
  Sterimol/B4: 7.65915  Sterimol/L: 16.3241 
 
 Surface and Volume Properties
  Accessible surface: 624.484  Positive charged surface: 417.223  Negative charged surface: 207.261  Volume: 388.375
  Hydrophobic surface: 495.342  Hydrophilic surface: 129.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.