MMsINC Database Search


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MMsINC code: MMs02318905

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(N(C(=O)c1ccccc1)CC(OCC)=O)c1ccccc1

InChI:

InChI=1/C17H17NO5S/c1-2-23-16(19)13-18(17(20)14-9-5-3-6-10-14)24(21,22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.013 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.20735	SlogP: 2.0808	Reactive groups: 1

Topological Properties
Globularity: 0.147519	Sterimol/B1: 2.12079	Sterimol/B2: 3.46123	Sterimol/B3: 4.8198
Sterimol/B4: 9.80457	Sterimol/L: 13.9248

Surface and Volume Properties
Accessible surface: 549.516	Positive charged surface: 304.925	Negative charged surface: 244.591	Volume: 307.75
Hydrophobic surface: 428.844	Hydrophilic surface: 120.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.