MMsINC Database Search


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MMsINC code: MMs01364183

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N(C)c1ccccc1)=O

InChI:

InChI=1/C18H19NO4S/c1-19(13-7-5-4-6-8-13)17(20)12-23-18(21)15-10-9-14(24-3)11-16(15)22-2/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.554 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.72883	SlogP: 3.2369	Reactive groups: 0

Topological Properties
Globularity: 0.0278144	Sterimol/B1: 3.12762	Sterimol/B2: 3.51169	Sterimol/B3: 3.82061
Sterimol/B4: 7.87399	Sterimol/L: 17.8334

Surface and Volume Properties
Accessible surface: 619.073	Positive charged surface: 388.697	Negative charged surface: 230.376	Volume: 327.625
Hydrophobic surface: 511.268	Hydrophilic surface: 107.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.