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PUBCHEM-ZINC05985513

 MMsINC code: MMs03477814
Type: Neutral
Formula: C21H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)Cc1ccccc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C21H19NO4S/c1-26-21(23)19-12-5-6-13-20(19)27(24,25)22-18-11-7-10-17(15-18)14-16-8-3-2-4-9-16/h2-13,15,22H,14H2,1H3

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Potential Energy
Epot(MMFF94)=79.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.54483  SlogP: 3.86477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144517  Sterimol/B1: 2.28806  Sterimol/B2: 4.53076  Sterimol/B3: 4.55296
  Sterimol/B4: 9.52368  Sterimol/L: 14.9141 
 
 Surface and Volume Properties
  Accessible surface: 618.422  Positive charged surface: 369.728  Negative charged surface: 248.694  Volume: 351.375
  Hydrophobic surface: 535.354  Hydrophilic surface: 83.068
 
 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.