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CHEMBLOCK-ZINC00054557

 MMsINC code: MMs00490824
Type: Neutral
Formula: C15H14N2O3S
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)

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Potential Energy
Epot(MMFF94)=84.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -3.10467  SlogP: 3.50642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668369  Sterimol/B1: 3.30369  Sterimol/B2: 3.48958  Sterimol/B3: 3.91576
  Sterimol/B4: 7.64736  Sterimol/L: 12.3405 
 
 Surface and Volume Properties
  Accessible surface: 499.246  Positive charged surface: 307.266  Negative charged surface: 187.773  Volume: 271.375
  Hydrophobic surface: 378.557  Hydrophilic surface: 120.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00490825
CHEMBLOCK-ZINC00054557