MMsINC Database Search


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MMsINC code: MMs01440005

Type: Neutral
Formula: C₁₈H₁₃ClO₃S

SMILES:

Clc1sc(cc1)C(=O)COC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13ClO3S/c19-17-9-8-16(23-17)15(20)11-22-18(21)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.383 kcal/mol

Physical Properties
Molecular Weight: 344.818 g/mol	logS: -6.65743	SlogP: 4.52327	Reactive groups: 1

Topological Properties
Globularity: 0.0668536	Sterimol/B1: 2.42419	Sterimol/B2: 3.80302	Sterimol/B3: 4.76568
Sterimol/B4: 7.12982	Sterimol/L: 17.137

Surface and Volume Properties
Accessible surface: 583.444	Positive charged surface: 253.828	Negative charged surface: 320.774	Volume: 303.375
Hydrophobic surface: 514.194	Hydrophilic surface: 69.25

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.