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CHEMBLOCK-ZINC00054557

MMsINC code: MMs00490825

Type: Ionized
Formula: C15H13N2O3S-
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)[O-])COC)C
InChI:   InChI=1/C15H14N2O3S/c1-9-7-10(8-20-2)11-12(17-5-3-4-6-17)13(15(18)19)21-14(11)16-9/h3-7H,8H2,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.36512  SlogP: 2.17172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897276  Sterimol/B1: 3.11707  Sterimol/B2: 3.70312  Sterimol/B3: 4.36519
  Sterimol/B4: 7.24346  Sterimol/L: 13.0885 
 
 Surface and Volume Properties
  Accessible surface: 507.72  Positive charged surface: 270.281  Negative charged surface: 233.27  Volume: 271.75
  Hydrophobic surface: 379.488  Hydrophilic surface: 128.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs00490824
CHEMBLOCK-ZINC00054557