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COMGENEX-ZINC04877362

 MMsINC code: MMs01165544
Type: Neutral
Formula: C20H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NCCCCC
InChI:   InChI=1/C20H30N2O2S/c1-5-6-9-12-21-18(23)17-13-25-20(14(2)3)22(17)19(24)16-11-8-7-10-15(16)4/h7-8,10-11,14,17,20H,5-6,9,12-13H2,1-4H3,(H,21,23)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -5.38313  SlogP: 3.84112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801603  Sterimol/B1: 4.1915  Sterimol/B2: 4.25595  Sterimol/B3: 4.2977
  Sterimol/B4: 6.42918  Sterimol/L: 18.007 
 
 Surface and Volume Properties
  Accessible surface: 645.519  Positive charged surface: 443.109  Negative charged surface: 202.41  Volume: 369.625
  Hydrophobic surface: 516.906  Hydrophilic surface: 128.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.