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CHEMDIV-ZINC00944541

 MMsINC code: MMs00859689
Type: Neutral
Formula: C20H21NO3S
SMILES:   S(=O)(=O)(Nc1cc2c3CCCCc3oc2cc1)c1cc(ccc1C)C
InChI:   InChI=1/C20H21NO3S/c1-13-7-8-14(2)20(11-13)25(22,23)21-15-9-10-19-17(12-15)16-5-3-4-6-18(16)24-19/h7-12,21H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -6.21525  SlogP: 4.72918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220363  Sterimol/B1: 2.0243  Sterimol/B2: 3.97409  Sterimol/B3: 5.5129
  Sterimol/B4: 7.6652  Sterimol/L: 14.5629 
 
 Surface and Volume Properties
  Accessible surface: 585.247  Positive charged surface: 363.965  Negative charged surface: 215.253  Volume: 332.875
  Hydrophobic surface: 500.937  Hydrophilic surface: 84.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.