MMsINC Database Search


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MMsINC code: MMs01350689

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C19H18N2O5S/c1-25-18-7-3-2-6-17(18)21-27(23,24)16-10-8-14(9-11-16)19(22)20-13-15-5-4-12-26-15/h2-12,21H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3524 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.7627	SlogP: 3.2854	Reactive groups: 0

Topological Properties
Globularity: 0.146818	Sterimol/B1: 2.28164	Sterimol/B2: 4.26907	Sterimol/B3: 6.51005
Sterimol/B4: 7.3393	Sterimol/L: 15.9388

Surface and Volume Properties
Accessible surface: 637.246	Positive charged surface: 353.885	Negative charged surface: 283.361	Volume: 341.5
Hydrophobic surface: 493.561	Hydrophilic surface: 143.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.