MMsINC Database Search


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MMsINC code: MMs03681853

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(OCC)=O)c1c2c(ccc1)cncc2

InChI:

InChI=1/C19H18N2O4S/c1-2-25-19(22)12-14-6-8-16(9-7-14)21-26(23,24)18-5-3-4-15-13-20-11-10-17(15)18/h3-11,13,21H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1416 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.43687	SlogP: 3.14117	Reactive groups: 1

Topological Properties
Globularity: 0.109349	Sterimol/B1: 3.79604	Sterimol/B2: 4.5777	Sterimol/B3: 4.58491
Sterimol/B4: 5.55525	Sterimol/L: 17.5159

Surface and Volume Properties
Accessible surface: 611.656	Positive charged surface: 387.865	Negative charged surface: 217.2	Volume: 334.75
Hydrophobic surface: 462.949	Hydrophilic surface: 148.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.