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PUBCHEM-ZINC06258225

 MMsINC code: MMs03643932
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)c1cc(-n2cccc2)ccc1O)CO
InChI:   InChI=1/C17H18N4O4S/c22-10-13(16(25)20-17-18-5-8-26-17)19-15(24)12-9-11(3-4-14(12)23)21-6-1-2-7-21/h1-4,6-7,9,13,22-23H,5,8,10H2,(H,19,24)(H,18,20,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.97894  SlogP: 0.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505177  Sterimol/B1: 2.4154  Sterimol/B2: 3.81101  Sterimol/B3: 3.98119
  Sterimol/B4: 9.31369  Sterimol/L: 16.6568 
 
 Surface and Volume Properties
  Accessible surface: 625.247  Positive charged surface: 376.02  Negative charged surface: 249.227  Volume: 332.625
  Hydrophobic surface: 373.548  Hydrophilic surface: 251.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.