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NCID-ZINC04102187

 MMsINC code: MMs02382840
Type: Ionized
Formula: C19H16ClFN3O5S-
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.87 g/mol  logS: -6.06278  SlogP: 1.35312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168634  Sterimol/B1: 2.99968  Sterimol/B2: 3.297  Sterimol/B3: 5.43746
  Sterimol/B4: 6.9101  Sterimol/L: 14.8714 
 
 Surface and Volume Properties
  Accessible surface: 583.185  Positive charged surface: 225.843  Negative charged surface: 327.488  Volume: 372
  Hydrophobic surface: 372.484  Hydrophilic surface: 210.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02382839
NCID-ZINC04102187