MMsINC Database Search


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MMsINC code: MMs01528907

Type: Ionized
Formula: C₁₄H₁₀ClO₂S-

SMILES:

Clc1ccc(SCc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C14H11ClO2S/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5502 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -5.13832	SlogP: 3.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0207212	Sterimol/B1: 2.47875	Sterimol/B2: 2.48012	Sterimol/B3: 3.58056
Sterimol/B4: 6.53827	Sterimol/L: 16.5144

Surface and Volume Properties
Accessible surface: 490.789	Positive charged surface: 196.332	Negative charged surface: 294.457	Volume: 248.375
Hydrophobic surface: 367.787	Hydrophilic surface: 123.002

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

MMs01528906
ENAMINE-ZINC03887746