MMsINC Database Search


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MMsINC code: MMs01311273

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

s1cccc1C(=O)COC(=O)c1cccnc1OCC

InChI:

InChI=1/C14H13NO4S/c1-2-18-13-10(5-3-7-15-13)14(17)19-9-11(16)12-6-4-8-20-12/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.141 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.10324	SlogP: 2.5815	Reactive groups: 0

Topological Properties
Globularity: 0.00830583	Sterimol/B1: 1.969	Sterimol/B2: 2.37487	Sterimol/B3: 2.37592
Sterimol/B4: 8.68627	Sterimol/L: 16.0744

Surface and Volume Properties
Accessible surface: 535.761	Positive charged surface: 320.661	Negative charged surface: 215.101	Volume: 263.5
Hydrophobic surface: 429.095	Hydrophilic surface: 106.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.