MMsINC Database Search


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MMsINC code: MMs02131814

Type: Neutral
Formula: C₁₄H₉ClO₃S

SMILES:

Clc1sc(cc1)C(=O)CC1OC(=O)c2c1cccc2

InChI:

InChI=1/C14H9ClO3S/c15-13-6-5-12(19-13)10(16)7-11-8-3-1-2-4-9(8)14(17)18-11/h1-6,11H,7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0743 kcal/mol

Physical Properties
Molecular Weight: 292.742 g/mol	logS: -4.7224	SlogP: 3.9815	Reactive groups: 0

Topological Properties
Globularity: 0.0584949	Sterimol/B1: 2.64387	Sterimol/B2: 2.90083	Sterimol/B3: 4.06275
Sterimol/B4: 6.4626	Sterimol/L: 15.0264

Surface and Volume Properties
Accessible surface: 488.98	Positive charged surface: 195.316	Negative charged surface: 293.664	Volume: 245.125
Hydrophobic surface: 391.136	Hydrophilic surface: 97.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.