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MMsINC code: MMs02297153

Type: Neutral
Formula: C₂₀H₁₄N₂O₃S

SMILES:

s1cccc1-c1nc2c(nc1Oc1ccc(cc1)CC(O)=O)cccc2

InChI:

InChI=1/C20H14N2O3S/c23-18(24)12-13-7-9-14(10-8-13)25-20-19(17-6-3-11-26-17)21-15-4-1-2-5-16(15)22-20/h1-11H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.142 kcal/mol

Physical Properties
Molecular Weight: 362.409 g/mol	logS: -4.82665	SlogP: 4.77767	Reactive groups: 0

Topological Properties
Globularity: 0.0482854	Sterimol/B1: 2.97035	Sterimol/B2: 3.47662	Sterimol/B3: 3.66918
Sterimol/B4: 10.9438	Sterimol/L: 16.0461

Surface and Volume Properties
Accessible surface: 613.465	Positive charged surface: 334.557	Negative charged surface: 278.908	Volume: 329.75
Hydrophobic surface: 484.831	Hydrophilic surface: 128.634

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

MMs02297154
NCID-ZINC01659564