MMsINC Database Search


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MMsINC code: MMs02524501

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1occc1)c1cc(OC)ccc1

InChI:

InChI=1/C19H18N2O5S/c1-25-16-4-2-6-18(12-16)27(23,24)21-15-9-7-14(8-10-15)19(22)20-13-17-5-3-11-26-17/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)=56.3103 kcal/mol

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

Topological Properties
Globularity: 0.0704335	Sterimol/B1: 2.20439	Sterimol/B2: 3.68946	Sterimol/B3: 4.28175
Sterimol/B4: 7.32202	Sterimol/L: 19.6736

Surface and Volume Properties
Accessible surface: 642.225	Positive charged surface: 364.418	Negative charged surface: 277.807	Volume: 342.75
Hydrophobic surface: 487.332	Hydrophilic surface: 154.893

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.