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MMsINC code: MMs01729866

Type: Neutral
Formula: C₁₈H₁₃NO₃S

SMILES:

s1c(cc(C(O)=O)c1NC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-14(18(21)22)11-15(23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9362 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -5.68446	SlogP: 4.3656	Reactive groups: 0

Topological Properties
Globularity: 3.34328e-07	Sterimol/B1: 2.17901	Sterimol/B2: 2.19099	Sterimol/B3: 3.42047
Sterimol/B4: 7.68665	Sterimol/L: 17.7547

Surface and Volume Properties
Accessible surface: 550.871	Positive charged surface: 271.275	Negative charged surface: 279.596	Volume: 295.125
Hydrophobic surface: 430.584	Hydrophilic surface: 120.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01729867
IBS-ZINC00098580