MMsINC Database Search


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MMsINC code: MMs01462778

Type: Neutral
Formula: C₁₅H₁₃ClO₅S

SMILES:

Clc1ccc(SC)cc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H13ClO5S/c1-19-15(18)13-6-3-9(21-13)8-20-14(17)11-7-10(22-2)4-5-12(11)16/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3641 kcal/mol

Physical Properties
Molecular Weight: 340.783 g/mol	logS: -5.57642	SlogP: 4.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0701191	Sterimol/B1: 2.55089	Sterimol/B2: 3.42645	Sterimol/B3: 5.6587
Sterimol/B4: 7.45876	Sterimol/L: 16.2701

Surface and Volume Properties
Accessible surface: 583.378	Positive charged surface: 313.379	Negative charged surface: 269.999	Volume: 293
Hydrophobic surface: 448.351	Hydrophilic surface: 135.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.