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PUBCHEM-ZINC03784667

 MMsINC code: MMs03076065
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S1C(Cc2ccc(OCCc3ncc(cc3)C(O)C)cc2)C(=O)NC1=O
InChI:   InChI=1/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.04923  SlogP: 2.74594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308794  Sterimol/B1: 2.59927  Sterimol/B2: 3.84451  Sterimol/B3: 4.0192
  Sterimol/B4: 5.30691  Sterimol/L: 20.9622 
 
 Surface and Volume Properties
  Accessible surface: 642.737  Positive charged surface: 388.17  Negative charged surface: 254.567  Volume: 341.625
  Hydrophobic surface: 401.255  Hydrophilic surface: 241.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.