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PUBCHEM-ZINC06908375

 MMsINC code: MMs03898654
Type: Ionized
Formula: C18H19N4O4S+
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N(CC(=O)NCCc2[nH+]c[nH]c2)C1=O
InChI:   InChI=1/C18H18N4O4S/c1-26-14-5-3-2-4-12(14)8-15-17(24)22(18(25)27-15)10-16(23)20-7-6-13-9-19-11-21-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,21)(H,20,23)/p+1/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.76974  SlogP: 1.23257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452808  Sterimol/B1: 3.2822  Sterimol/B2: 4.57104  Sterimol/B3: 4.71975
  Sterimol/B4: 6.08275  Sterimol/L: 19.7844 
 
 Surface and Volume Properties
  Accessible surface: 674.827  Positive charged surface: 488.553  Negative charged surface: 186.274  Volume: 352.5
  Hydrophobic surface: 399.962  Hydrophilic surface: 274.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03898653
PUBCHEM-ZINC06908375