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CHEMBRIDGE-ZINC02985480

 MMsINC code: MMs00745936
Type: Neutral
Formula: C20H22ClNO3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(O)=O)C(C)(C)C
InChI:   InChI=1/C20H22ClNO3S/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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.919 g/mol  logS: -7.17326  SlogP: 5.50294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308277  Sterimol/B1: 3.00004  Sterimol/B2: 3.96306  Sterimol/B3: 5.16538
  Sterimol/B4: 5.89685  Sterimol/L: 18.705 
 
 Surface and Volume Properties
  Accessible surface: 619.195  Positive charged surface: 332.48  Negative charged surface: 286.715  Volume: 356
  Hydrophobic surface: 459.931  Hydrophilic surface: 159.264
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00745937
CHEMBRIDGE-ZINC02985480