MMsINC Database Search


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MMsINC code: MMs01343391

Type: Neutral
Formula: C₁₄H₉Cl₃O₃S

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)c1sc(Cl)cc1)=O

InChI:

InChI=1/C14H9Cl3O3S/c15-9-2-1-3-10(16)8(9)6-14(19)20-7-11(18)12-4-5-13(17)21-12/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0652 kcal/mol

Physical Properties
Molecular Weight: 363.648 g/mol	logS: -6.24813	SlogP: 4.67687	Reactive groups: 1

Topological Properties
Globularity: 0.0591857	Sterimol/B1: 3.87066	Sterimol/B2: 4.74178	Sterimol/B3: 4.74891
Sterimol/B4: 4.7867	Sterimol/L: 17.0455

Surface and Volume Properties
Accessible surface: 559.412	Positive charged surface: 188.076	Negative charged surface: 371.336	Volume: 287.75
Hydrophobic surface: 493.077	Hydrophilic surface: 66.335

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.