MMsINC Database Search


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MMsINC code: MMs03828415

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O4S/c1-25-19(22)16(13-14-7-3-2-4-8-14)21-26(23,24)17-11-5-9-15-10-6-12-20-18(15)17/h2-12,16,21H,13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6495 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.04894	SlogP: 2.29737	Reactive groups: 0

Topological Properties
Globularity: 0.197168	Sterimol/B1: 2.50953	Sterimol/B2: 4.21404	Sterimol/B3: 5.62901
Sterimol/B4: 8.49439	Sterimol/L: 15.296

Surface and Volume Properties
Accessible surface: 585.047	Positive charged surface: 364.918	Negative charged surface: 217.129	Volume: 333.625
Hydrophobic surface: 507.78	Hydrophilic surface: 77.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.