MMsINC Database Search


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MMsINC code: MMs00501991

Type: Ionized
Formula: C₁₄H₁₀ClO₂S-

SMILES:

Clc1ccc(cc1)CSc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11ClO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)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)=50.0558 kcal/mol

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

Topological Properties
Globularity: 0.021705	Sterimol/B1: 2.33059	Sterimol/B2: 3.66638	Sterimol/B3: 3.70533
Sterimol/B4: 5.17092	Sterimol/L: 15.6601

Surface and Volume Properties
Accessible surface: 476.059	Positive charged surface: 192.765	Negative charged surface: 283.294	Volume: 246.875
Hydrophobic surface: 374.168	Hydrophilic surface: 101.891

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:

MMs00501990
CHEMBLOCK-ZINC00170218