MMsINC Database Search


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MMsINC code: MMs00429284

Type: Neutral
Formula: C₁₄H₉ClFNO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1209 kcal/mol

Physical Properties
Molecular Weight: 309.748 g/mol	logS: -4.11083	SlogP: 4.5082	Reactive groups: 0

Topological Properties
Globularity: 0.166524	Sterimol/B1: 2.61988	Sterimol/B2: 4.19449	Sterimol/B3: 4.49274
Sterimol/B4: 6.50183	Sterimol/L: 11.9907

Surface and Volume Properties
Accessible surface: 454.105	Positive charged surface: 193.189	Negative charged surface: 260.916	Volume: 251.25
Hydrophobic surface: 362.018	Hydrophilic surface: 92.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00429285
ASINEX-ZINC05000276