MMsINC Database Search


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MMsINC code: MMs01882166

Type: Neutral
Formula: C₁₇H₁₉NO₄S₂

SMILES:

s1cccc1CN(C(=O)c1ccccc1OC)C1CCS(=O)(=O)C1

InChI:

InChI=1/C17H19NO4S2/c1-22-16-7-3-2-6-15(16)17(19)18(11-14-5-4-9-23-14)13-8-10-24(20,21)12-13/h2-7,9,13H,8,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.191 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -3.51175	SlogP: 2.8526	Reactive groups: 0

Topological Properties
Globularity: 0.302082	Sterimol/B1: 3.73279	Sterimol/B2: 4.34973	Sterimol/B3: 5.51294
Sterimol/B4: 6.88248	Sterimol/L: 11.9928

Surface and Volume Properties
Accessible surface: 541.816	Positive charged surface: 301.44	Negative charged surface: 240.376	Volume: 317.125
Hydrophobic surface: 438.286	Hydrophilic surface: 103.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.