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MMsINC code: MMs01971484

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20N2O4S/c22-16(20-11-10-12-6-2-1-3-7-12)17(23)21-18-15(19(24)25)13-8-4-5-9-14(13)26-18/h1-3,6-7H,4-5,8-11H2,(H,20,22)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.733 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.61213	SlogP: 2.62241	Reactive groups: 0

Topological Properties
Globularity: 0.0267849	Sterimol/B1: 3.61149	Sterimol/B2: 3.65741	Sterimol/B3: 4.73602
Sterimol/B4: 5.09962	Sterimol/L: 20.8793

Surface and Volume Properties
Accessible surface: 646.479	Positive charged surface: 397.143	Negative charged surface: 249.336	Volume: 340.25
Hydrophobic surface: 468.575	Hydrophilic surface: 177.904

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01971485
IBS-ZINC06760831