MMsINC Database Search


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MMsINC code: MMs02623401

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)c1ccc(cc1)C)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5147 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.67812	SlogP: 2.00784	Reactive groups: 1

Topological Properties
Globularity: 0.0342669	Sterimol/B1: 3.02928	Sterimol/B2: 4.44825	Sterimol/B3: 4.6625
Sterimol/B4: 5.63593	Sterimol/L: 20.4333

Surface and Volume Properties
Accessible surface: 640.109	Positive charged surface: 344.965	Negative charged surface: 295.144	Volume: 329.625
Hydrophobic surface: 473.372	Hydrophilic surface: 166.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.