MMsINC Database Search


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MMsINC code: MMs00210920

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C18H16N2O4S/c1-24-18(21)19-14-9-11-15(12-10-14)25(22,23)20-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1129 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.20351	SlogP: 3.8189	Reactive groups: 0

Topological Properties
Globularity: 0.187943	Sterimol/B1: 3.25866	Sterimol/B2: 4.61382	Sterimol/B3: 4.8749
Sterimol/B4: 7.67316	Sterimol/L: 15.2551

Surface and Volume Properties
Accessible surface: 574.735	Positive charged surface: 329.508	Negative charged surface: 236.904	Volume: 314.25
Hydrophobic surface: 436.643	Hydrophilic surface: 138.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.