MMsINC Database Search


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MMsINC code: MMs00095549

Type: Neutral
Formula: C₁₃H₁₀ClNO₃S

SMILES:

Clc1ccccc1C(=O)Nc1sc(cc1C(O)=O)C

InChI:

InChI=1/C13H10ClNO3S/c1-7-6-9(13(17)18)12(19-7)15-11(16)8-4-2-3-5-10(8)14/h2-6H,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8174 kcal/mol

Physical Properties
Molecular Weight: 295.746 g/mol	logS: -4.33696	SlogP: 3.66042	Reactive groups: 0

Topological Properties
Globularity: 0.00422269	Sterimol/B1: 2.193	Sterimol/B2: 2.51219	Sterimol/B3: 3.3552
Sterimol/B4: 7.32323	Sterimol/L: 14.7941

Surface and Volume Properties
Accessible surface: 484.459	Positive charged surface: 228.51	Negative charged surface: 255.949	Volume: 247.75
Hydrophobic surface: 373.609	Hydrophilic surface: 110.85

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

MMs00095550
ASINEX-ZINC00235388