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COMGENEX-ZINC04916026

 MMsINC code: MMs01168114
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)C2CC2c2ccccc2)C1CCC)C(OCCC)=O
InChI:   InChI=1/C20H27NO3S/c1-3-8-18-21(17(13-25-18)20(23)24-11-4-2)19(22)16-12-15(16)14-9-6-5-7-10-14/h5-7,9-10,15-18H,3-4,8,11-13H2,1-2H3/t15-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -4.47094  SlogP: 3.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693479  Sterimol/B1: 3.17871  Sterimol/B2: 3.29281  Sterimol/B3: 3.97632
  Sterimol/B4: 7.09835  Sterimol/L: 18.2172 
 
 Surface and Volume Properties
  Accessible surface: 624.51  Positive charged surface: 417.343  Negative charged surface: 207.167  Volume: 361.375
  Hydrophobic surface: 491.588  Hydrophilic surface: 132.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.