MMsINC Database Search


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MMsINC code: MMs00868993

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(NCC(OC(C(=O)c1ccccc1)CC)=O)c1ccccc1

InChI:

InChI=1/C18H19NO5S/c1-2-16(18(21)14-9-5-3-6-10-14)24-17(20)13-19-25(22,23)15-11-7-4-8-12-15/h3-12,16,19H,2,13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0342 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.25926	SlogP: 2.1696	Reactive groups: 1

Topological Properties
Globularity: 0.0689122	Sterimol/B1: 2.39757	Sterimol/B2: 3.13064	Sterimol/B3: 4.23155
Sterimol/B4: 7.6964	Sterimol/L: 17.4182

Surface and Volume Properties
Accessible surface: 614.926	Positive charged surface: 322.046	Negative charged surface: 292.88	Volume: 326.375
Hydrophobic surface: 449.963	Hydrophilic surface: 164.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.