MMsINC Database Search


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MMsINC code: MMs01004394

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H20N2O5S/c1-13(22)21-11-5-6-14-12-15(9-10-18(14)21)27(24,25)20-17-8-4-3-7-16(17)19(23)26-2/h3-4,7-10,12,20H,5-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0193 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.91755	SlogP: 2.57307	Reactive groups: 0

Topological Properties
Globularity: 0.217766	Sterimol/B1: 3.19399	Sterimol/B2: 3.76796	Sterimol/B3: 6.44871
Sterimol/B4: 7.53613	Sterimol/L: 14.3129

Surface and Volume Properties
Accessible surface: 603.056	Positive charged surface: 384.935	Negative charged surface: 218.121	Volume: 342.25
Hydrophobic surface: 473.315	Hydrophilic surface: 129.741

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.