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CHEMDIV-ZINC02939027

 MMsINC code: MMs00894370
Type: Neutral
Formula: C19H28N2O4S
SMILES:   S(=O)(=O)(NC(CC)C(=O)NCCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C19H28N2O4S/c1-3-18(19(22)20-14-13-15-7-5-4-6-8-15)21-26(23,24)17-11-9-16(25-2)10-12-17/h7,9-12,18,21H,3-6,8,13-14H2,1-2H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -3.94214  SlogP: 2.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694817  Sterimol/B1: 2.50035  Sterimol/B2: 2.50424  Sterimol/B3: 6.58727
  Sterimol/B4: 7.10508  Sterimol/L: 19.1251 
 
 Surface and Volume Properties
  Accessible surface: 663.803  Positive charged surface: 458.267  Negative charged surface: 205.537  Volume: 364
  Hydrophobic surface: 517.878  Hydrophilic surface: 145.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.