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CHEMBLOCK-ZINC03089773

 MMsINC code: MMs00536085
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)CCCCCC
InChI:   InChI=1/C15H23NO4S/c1-3-5-6-7-12-21(18,19)16-14-10-8-13(9-11-14)15(17)20-4-2/h8-11,16H,3-7,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=25.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -4.00644  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587983  Sterimol/B1: 2.29167  Sterimol/B2: 3.57227  Sterimol/B3: 4.41387
  Sterimol/B4: 7.87334  Sterimol/L: 18.6872 
 
 Surface and Volume Properties
  Accessible surface: 611.22  Positive charged surface: 407.265  Negative charged surface: 203.955  Volume: 302.75
  Hydrophobic surface: 439.234  Hydrophilic surface: 171.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.