MMsINC Database Search


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MMsINC code: MMs00429285

Type: Ionized
Formula: C₁₄H₈ClFNO₂S-

SMILES:

Clc1cccc(F)c1Cn1c2c(scc2)cc1C(=O)[O-]

InChI:

InChI=1/C14H9ClFNO2S/c15-9-2-1-3-10(16)8(9)7-17-11-4-5-20-13(11)6-12(17)14(18)19/h1-6H,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4885 kcal/mol

Physical Properties
Molecular Weight: 308.74 g/mol	logS: -4.37128	SlogP: 3.1735	Reactive groups: 0

Topological Properties
Globularity: 0.224257	Sterimol/B1: 2.96793	Sterimol/B2: 4.404	Sterimol/B3: 5.56849
Sterimol/B4: 6.14799	Sterimol/L: 11.6012

Surface and Volume Properties
Accessible surface: 464.158	Positive charged surface: 164.779	Negative charged surface: 299.379	Volume: 251.125
Hydrophobic surface: 377.871	Hydrophilic surface: 86.287

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:

MMs00429284
ASINEX-ZINC05000276