MMsINC Database Search


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MMsINC code: MMs00716419

Type: Neutral
Formula: C₁₄H₇Cl₂NO₂S

SMILES:

Clc1sc(Cl)cc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C14H7Cl2NO2S/c15-12-6-9(13(16)20-12)11-5-8(14(18)19)7-3-1-2-4-10(7)17-11/h1-6H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2443 kcal/mol

Physical Properties
Molecular Weight: 324.187 g/mol	logS: -6.08285	SlogP: 4.9683	Reactive groups: 0

Topological Properties
Globularity: 0.000628221	Sterimol/B1: 2.14631	Sterimol/B2: 2.29227	Sterimol/B3: 4.85319
Sterimol/B4: 6.52345	Sterimol/L: 14.6564

Surface and Volume Properties
Accessible surface: 488.753	Positive charged surface: 168.062	Negative charged surface: 315.156	Volume: 257.75
Hydrophobic surface: 384.494	Hydrophilic surface: 104.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00716420
CHEMBRIDGE-ZINC02776058