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MMsINC code: MMs00838666

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(C)c1cc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)ccc1

InChI:

InChI=1/C18H16N2O3S/c1-24-12-6-4-5-11(9-12)19-16(21)10-14-13-7-2-3-8-15(13)20-17(14)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5329 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.84996	SlogP: 3.76917	Reactive groups: 0

Topological Properties
Globularity: 0.0787951	Sterimol/B1: 3.36869	Sterimol/B2: 4.19697	Sterimol/B3: 4.54541
Sterimol/B4: 7.07808	Sterimol/L: 17.0903

Surface and Volume Properties
Accessible surface: 580.489	Positive charged surface: 315.809	Negative charged surface: 261.522	Volume: 312.125
Hydrophobic surface: 394.136	Hydrophilic surface: 186.353

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00838667
CHEMDIV-ZINC00201628