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ASINEX-ZINC00623485

 MMsINC code: MMs00141986
Type: Neutral
Formula: C20H12F2N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccc(F)cc2)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C20H12F2N2O3S/c21-13-5-1-11(2-6-13)16-15(17(25)12-3-7-14(22)8-4-12)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,15-16H/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.389 g/mol  logS: -5.64613  SlogP: 3.6729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12957  Sterimol/B1: 2.40081  Sterimol/B2: 4.43205  Sterimol/B3: 5.14916
  Sterimol/B4: 6.56823  Sterimol/L: 16.1828 
 
 Surface and Volume Properties
  Accessible surface: 587.498  Positive charged surface: 266.712  Negative charged surface: 320.786  Volume: 331.625
  Hydrophobic surface: 473.318  Hydrophilic surface: 114.18
 
 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


MMs00141989
ASINEX-ZINC00623485


MMs00141987
ASINEX-ZINC00623485


MMs00141988
ASINEX-ZINC00623485


MMs00141990
ASINEX-ZINC00623485