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CHEMDIV-ZINC05794664

 MMsINC code: MMs00997463
Type: Neutral
Formula: C20H30N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O3S/c1-15-7-9-18(10-8-15)26(24,25)22-13-11-17(12-14-22)20(23)21-19-6-4-3-5-16(19)2/h7-10,16-17,19H,3-6,11-14H2,1-2H3,(H,21,23)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -3.9267  SlogP: 3.09062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853884  Sterimol/B1: 2.05903  Sterimol/B2: 3.62172  Sterimol/B3: 4.1112
  Sterimol/B4: 8.99832  Sterimol/L: 15.9509 
 
 Surface and Volume Properties
  Accessible surface: 643.904  Positive charged surface: 436.185  Negative charged surface: 207.719  Volume: 372
  Hydrophobic surface: 540.256  Hydrophilic surface: 103.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.