MMsINC Database Search


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MMsINC code: MMs03538812

Type: Neutral
Formula: C₁₃H₈Cl₂OS

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1sc(Cl)cc1

InChI:

InChI=1/C13H8Cl2OS/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(15)17-11/h1-8H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6889 kcal/mol

Physical Properties
Molecular Weight: 283.178 g/mol	logS: -5.55002	SlogP: 4.951	Reactive groups: 1

Topological Properties
Globularity: 2.07973e-07	Sterimol/B1: 2.17929	Sterimol/B2: 2.19071	Sterimol/B3: 2.92536
Sterimol/B4: 6.02551	Sterimol/L: 15.8107

Surface and Volume Properties
Accessible surface: 482.162	Positive charged surface: 145.753	Negative charged surface: 336.409	Volume: 240.375
Hydrophobic surface: 448.231	Hydrophilic surface: 33.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.