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MMsINC code: MMs02939654

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H14N2O4S/c1-10-7-16(21)24-15-9-13(5-6-14(10)15)20-18(25)19-12-4-2-3-11(8-12)17(22)23/h2-9H,1H3,(H,22,23)(H2,19,20,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0998 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -6.41506	SlogP: 2.1813	Reactive groups: 0

Topological Properties
Globularity: 0.01862	Sterimol/B1: 2.46078	Sterimol/B2: 3.60028	Sterimol/B3: 5.1265
Sterimol/B4: 6.20429	Sterimol/L: 17.5112

Surface and Volume Properties
Accessible surface: 588.881	Positive charged surface: 272.457	Negative charged surface: 316.424	Volume: 313.25
Hydrophobic surface: 344.916	Hydrophilic surface: 243.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02939653
PUBCHEM-ZINC02853280