MMsINC Database Search


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MMsINC code: MMs00437792

Type: Neutral
Formula: C₁₂H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1NCc1sccc1)C(O)=O

InChI:

InChI=1/C12H10ClNO2S/c13-10-4-3-8(12(15)16)6-11(10)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1221 kcal/mol

Physical Properties
Molecular Weight: 267.736 g/mol	logS: -3.4596	SlogP: 3.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0398329	Sterimol/B1: 2.78639	Sterimol/B2: 4.1656	Sterimol/B3: 4.4275
Sterimol/B4: 5.69884	Sterimol/L: 14.5728

Surface and Volume Properties
Accessible surface: 466.46	Positive charged surface: 205.888	Negative charged surface: 260.572	Volume: 229.125
Hydrophobic surface: 359.106	Hydrophilic surface: 107.354

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00437793
ASINEX-ZINC05019548