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ASINEX-ZINC05027659

 MMsINC code: MMs00439200
Type: Neutral
Formula: C19H18FNO4S
SMILES:   s1cccc1C(=O)C1C(N(CCCOC)C(=O)C1=O)c1ccccc1F
InChI:   InChI=1/C19H18FNO4S/c1-25-10-5-9-21-16(12-6-2-3-7-13(12)20)15(18(23)19(21)24)17(22)14-8-4-11-26-14/h2-4,6-8,11,15-16H,5,9-10H2,1H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.42 g/mol  logS: -4.207  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128058  Sterimol/B1: 2.68709  Sterimol/B2: 2.89312  Sterimol/B3: 5.80841
  Sterimol/B4: 8.76834  Sterimol/L: 17.0178 
 
 Surface and Volume Properties
  Accessible surface: 610.196  Positive charged surface: 336.479  Negative charged surface: 273.717  Volume: 334.625
  Hydrophobic surface: 505.388  Hydrophilic surface: 104.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00439202
ASINEX-ZINC05027659


MMs00439203
ASINEX-ZINC05027659


MMs00439201
ASINEX-ZINC05027659


MMs00439204
ASINEX-ZINC05027659