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CHEMBRIDGE-ZINC04538554

 MMsINC code: MMs00770871
Type: Ionized
Formula: C17H10ClFNO4S-
SMILES:   Clc1cc(N2C(=O)C(Sc3ccccc3C(=O)[O-])CC2=O)ccc1F
InChI:   InChI=1/C17H11ClFNO4S/c18-11-7-9(5-6-12(11)19)20-15(21)8-14(16(20)22)25-13-4-2-1-3-10(13)17(23)24/h1-7,14H,8H2,(H,23,24)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.787 g/mol  logS: -5.97391  SlogP: 2.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112951  Sterimol/B1: 3.38195  Sterimol/B2: 3.45921  Sterimol/B3: 5.67356
  Sterimol/B4: 6.64058  Sterimol/L: 15.7553 
 
 Surface and Volume Properties
  Accessible surface: 564.041  Positive charged surface: 221.265  Negative charged surface: 342.776  Volume: 307.875
  Hydrophobic surface: 402.536  Hydrophilic surface: 161.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00770870
CHEMBRIDGE-ZINC04538554