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CHEMDIV-ZINC03895713

 MMsINC code: MMs00917563
Type: Neutral
Formula: C21H38N2O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C21H38N2O2S/c1-14-8-10-17(11-9-14)20(24)23-19(12-13-26-4)21(25)22-18-7-5-6-15(2)16(18)3/h14-19H,5-13H2,1-4H3,(H,22,25)(H,23,24)/t14-,15-,16-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.613 g/mol  logS: -5.6872  SlogP: 3.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776344  Sterimol/B1: 2.15209  Sterimol/B2: 2.54075  Sterimol/B3: 5.43351
  Sterimol/B4: 11.0665  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 683.921  Positive charged surface: 492.012  Negative charged surface: 191.909  Volume: 399.875
  Hydrophobic surface: 547.012  Hydrophilic surface: 136.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.