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CHEMBLOCK-ZINC02211100

 MMsINC code: MMs00530580
Type: Ionized
Formula: C17H18N3O4S2-
SMILES:   s1cccc1CN1C(=O)C(NCCc2ccc(S(=O)([O-])=[NH])cc2)CC1=O
InChI:   InChI=1/C17H18N3O4S2/c18-26(23,24)14-5-3-12(4-6-14)7-8-19-15-10-16(21)20(17(15)22)11-13-2-1-9-25-13/h1-6,9,15,19H,7-8,10-11H2,(H-,18,23,24)/q-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.48 g/mol  logS: -3.49707  SlogP: 1.44587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566521  Sterimol/B1: 2.38398  Sterimol/B2: 2.46164  Sterimol/B3: 4.8718
  Sterimol/B4: 8.10372  Sterimol/L: 18.5314 
 
 Surface and Volume Properties
  Accessible surface: 642.51  Positive charged surface: 318.226  Negative charged surface: 324.284  Volume: 340.875
  Hydrophobic surface: 449.624  Hydrophilic surface: 192.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs00530579
CHEMBLOCK-ZINC02211100