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COMGENEX-ZINC00964280

 MMsINC code: MMs01128619
Type: Neutral
Formula: C21H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NC1CC1
InChI:   InChI=1/C21H28N2O2S/c1-14-7-5-6-10-17(14)20(25)23-18(19(24)22-16-11-12-16)13-26-21(23)15-8-3-2-4-9-15/h5-7,10,15-16,18,21H,2-4,8-9,11-13H2,1H3,(H,22,24)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -5.81971  SlogP: 3.73762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2134  Sterimol/B1: 2.51658  Sterimol/B2: 3.48997  Sterimol/B3: 5.22682
  Sterimol/B4: 7.88627  Sterimol/L: 14.4662 
 
 Surface and Volume Properties
  Accessible surface: 588.909  Positive charged surface: 414.619  Negative charged surface: 174.29  Volume: 367.875
  Hydrophobic surface: 490.973  Hydrophilic surface: 97.936
 
 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.