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MMsINC code: MMs00885166

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(c2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-10-7-8-12(9-11(10)2)20-16(21)15(25-18(20)24)19-14-6-4-3-5-13(14)17(22)23/h3-9,15,19H,1-2H3,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1567 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.71419	SlogP: 2.30494	Reactive groups: 0

Topological Properties
Globularity: 0.0840056	Sterimol/B1: 3.52247	Sterimol/B2: 4.11884	Sterimol/B3: 4.63089
Sterimol/B4: 5.25101	Sterimol/L: 17.6142

Surface and Volume Properties
Accessible surface: 576.541	Positive charged surface: 269.091	Negative charged surface: 307.45	Volume: 316.5
Hydrophobic surface: 389.084	Hydrophilic surface: 187.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00885165
CHEMDIV-ZINC02709839