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CHEMBRIDGE-ZINC04724103

 MMsINC code: MMs00779909
Type: Neutral
Formula: C20H22FNO3S
SMILES:   s1c2CC(CCc2c(C(O)=O)c1NC(=O)c1ccccc1F)C(C)(C)C
InChI:   InChI=1/C20H22FNO3S/c1-20(2,3)11-8-9-13-15(10-11)26-18(16(13)19(24)25)22-17(23)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,24,25)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.464 g/mol  logS: -6.73395  SlogP: 4.98864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301425  Sterimol/B1: 2.00813  Sterimol/B2: 3.74979  Sterimol/B3: 4.79858
  Sterimol/B4: 6.47992  Sterimol/L: 18.705 
 
 Surface and Volume Properties
  Accessible surface: 604.978  Positive charged surface: 341.162  Negative charged surface: 263.816  Volume: 343.125
  Hydrophobic surface: 439.346  Hydrophilic surface: 165.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00779910
CHEMBRIDGE-ZINC04724103