MMsINC Database Search


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MMsINC code: MMs00103478

Type: Neutral
Formula: C₁₂H₈ClNO₃S

SMILES:

Clc1cc(NC(=O)c2sccc2)c(cc1)C(O)=O

InChI:

InChI=1/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.533 kcal/mol

Physical Properties
Molecular Weight: 281.719 g/mol	logS: -3.86523	SlogP: 3.352	Reactive groups: 0

Topological Properties
Globularity: 0.0151918	Sterimol/B1: 2.2768	Sterimol/B2: 3.05602	Sterimol/B3: 5.37575
Sterimol/B4: 5.60448	Sterimol/L: 13.5925

Surface and Volume Properties
Accessible surface: 461.124	Positive charged surface: 192.407	Negative charged surface: 268.717	Volume: 228.125
Hydrophobic surface: 343.896	Hydrophilic surface: 117.228

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00103479
ASINEX-ZINC00267325