MMsINC Database Search


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MMsINC code: MMs03672610

Type: Ionized
Formula: C₁₀H₇Cl₂O₃S-

SMILES:

Clc1cc(Cl)ccc1C(=O)CSCC(=O)[O-]

InChI:

InChI=1/C10H8Cl2O3S/c11-6-1-2-7(8(12)3-6)9(13)4-16-5-10(14)15/h1-3H,4-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9897 kcal/mol

Physical Properties
Molecular Weight: 278.135 g/mol	logS: -4.40654	SlogP: 1.6592	Reactive groups: 0

Topological Properties
Globularity: 0.170036	Sterimol/B1: 2.52708	Sterimol/B2: 3.33126	Sterimol/B3: 5.28654
Sterimol/B4: 5.83753	Sterimol/L: 12.987

Surface and Volume Properties
Accessible surface: 453.787	Positive charged surface: 148.601	Negative charged surface: 305.186	Volume: 218.75
Hydrophobic surface: 302.408	Hydrophilic surface: 151.379

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

search links for this molecule:

Parent related molecule:

MMs03672609
PUBCHEM-ZINC06321047