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PUBCHEM-ZINC06656825

 MMsINC code: MMs03836582
Type: Neutral
Formula: C20H32N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCC(CCCC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C20H32N2O3S/c1-5-7-8-16(6-2)13-21-20(24)19(22-15(3)23)14-26-18-11-9-17(25-4)10-12-18/h9-12,16,19H,5-8,13-14H2,1-4H3,(H,21,24)(H,22,23)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.553 g/mol  logS: -5.60079  SlogP: 3.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596182  Sterimol/B1: 3.62869  Sterimol/B2: 3.75465  Sterimol/B3: 3.84617
  Sterimol/B4: 9.88512  Sterimol/L: 18.8775 
 
 Surface and Volume Properties
  Accessible surface: 720.898  Positive charged surface: 498.06  Negative charged surface: 222.837  Volume: 389.375
  Hydrophobic surface: 574.459  Hydrophilic surface: 146.439
 
 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.