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FDA-ZINC03202703

 MMsINC code: MMs01725846
Type: Neutral
Formula: C19H18N3O4S2+
SMILES:   s1cccc1CC(=O)NC1C2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -3.61864  SlogP: 1.28327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106321  Sterimol/B1: 2.54448  Sterimol/B2: 4.0272  Sterimol/B3: 4.68287
  Sterimol/B4: 8.34313  Sterimol/L: 17.4752 
 
 Surface and Volume Properties
  Accessible surface: 643.13  Positive charged surface: 333.041  Negative charged surface: 275.628  Volume: 359.75
  Hydrophobic surface: 425.904  Hydrophilic surface: 217.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01725847
FDA-ZINC03202703