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CHEMDIV-ZINC04119067

 MMsINC code: MMs00927926
Type: Neutral
Formula: C19H34N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)C(OC)=O)C
InChI:   InChI=1/C19H34N2O4S/c1-12(2)16(21-17(22)14-8-6-13(3)7-9-14)18(23)20-15(10-11-26-5)19(24)25-4/h12-16H,6-11H2,1-5H3,(H,20,23)(H,21,22)/t13-,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.557 g/mol  logS: -4.63799  SlogP: 2.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105618  Sterimol/B1: 4.12071  Sterimol/B2: 4.23414  Sterimol/B3: 4.97015
  Sterimol/B4: 8.71632  Sterimol/L: 16.0026 
 
 Surface and Volume Properties
  Accessible surface: 689.996  Positive charged surface: 503.483  Negative charged surface: 186.513  Volume: 389
  Hydrophobic surface: 538.316  Hydrophilic surface: 151.68
 
 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.