MMsINC Database Search


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MMsINC code: MMs02293849

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C(=O)C)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C19H20N2O4S/c1-13(22)19-17(16-9-8-14(25-2)12-18(16)21-19)10-11-20-26(23,24)15-6-4-3-5-7-15/h3-9,12,20-21H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5162 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.8577	SlogP: 2.90007	Reactive groups: 0

Topological Properties
Globularity: 0.129737	Sterimol/B1: 2.23788	Sterimol/B2: 3.60573	Sterimol/B3: 4.79534
Sterimol/B4: 10.9006	Sterimol/L: 13.9422

Surface and Volume Properties
Accessible surface: 624.858	Positive charged surface: 366.591	Negative charged surface: 253.544	Volume: 341
Hydrophobic surface: 485.027	Hydrophilic surface: 139.831

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.