MMsINC Database Search


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MMsINC code: MMs01266739

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H19NO6S/c1-24-17(20)14-10-6-7-11-16(14)26(22,23)19-15(18(21)25-2)12-13-8-4-3-5-9-13/h3-11,15,19H,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4348 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.84213	SlogP: 1.53577	Reactive groups: 0

Topological Properties
Globularity: 0.17627	Sterimol/B1: 3.69278	Sterimol/B2: 4.19451	Sterimol/B3: 4.49865
Sterimol/B4: 8.26933	Sterimol/L: 14.6251

Surface and Volume Properties
Accessible surface: 578.758	Positive charged surface: 380.003	Negative charged surface: 198.755	Volume: 330.5
Hydrophobic surface: 467.497	Hydrophilic surface: 111.261

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.