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MMsINC code: MMs00829735

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-23-16-18-12-3-1-2-4-13(12)22-16/h1-8H,9H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2117 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -5.60386	SlogP: 3.2568	Reactive groups: 0

Topological Properties
Globularity: 0.00790368	Sterimol/B1: 2.51179	Sterimol/B2: 2.77776	Sterimol/B3: 3.45206
Sterimol/B4: 4.23349	Sterimol/L: 20.1671

Surface and Volume Properties
Accessible surface: 568.708	Positive charged surface: 307.184	Negative charged surface: 261.523	Volume: 284.5
Hydrophobic surface: 345.426	Hydrophilic surface: 223.282

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00829736
CHEMDIV-ZINC00042221