MMsINC Database Search


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MMsINC code: MMs00047738

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(Cc1cc(cc2c1OCOC2)C(OCC)=O)c1[n+]([O-])cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.305 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.29045	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0628858	Sterimol/B1: 2.10116	Sterimol/B2: 3.31923	Sterimol/B3: 4.7934
Sterimol/B4: 10.5627	Sterimol/L: 15.3655

Surface and Volume Properties
Accessible surface: 601.696	Positive charged surface: 368.31	Negative charged surface: 233.386	Volume: 312.375
Hydrophobic surface: 419.997	Hydrophilic surface: 181.699

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.