MMsINC Database Search


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MMsINC code: MMs00437181

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(CC=1NC(=O)NC(C=1C(OC)=O)c1ccccc1C)Cc1occc1

InChI:

InChI=1/C19H20N2O4S/c1-12-6-3-4-8-14(12)17-16(18(22)24-2)15(20-19(23)21-17)11-26-10-13-7-5-9-25-13/h3-9,17H,10-11H2,1-2H3,(H2,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.825 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.49547	SlogP: 3.66432	Reactive groups: 0

Topological Properties
Globularity: 0.0743367	Sterimol/B1: 2.46749	Sterimol/B2: 3.55561	Sterimol/B3: 4.59825
Sterimol/B4: 7.63561	Sterimol/L: 17.7283

Surface and Volume Properties
Accessible surface: 618.783	Positive charged surface: 365.117	Negative charged surface: 253.666	Volume: 343.875
Hydrophobic surface: 460.307	Hydrophilic surface: 158.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.