MMsINC Database Search


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MMsINC code: MMs00606260

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H11ClN2O3S/c16-11-6-4-9(5-7-11)13(19)18-15(22)17-12-3-1-2-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.125 kcal/mol

Physical Properties
Molecular Weight: 334.783 g/mol	logS: -5.52205	SlogP: 3.165	Reactive groups: 0

Topological Properties
Globularity: 0.0201621	Sterimol/B1: 2.66107	Sterimol/B2: 2.80992	Sterimol/B3: 3.3138
Sterimol/B4: 6.2092	Sterimol/L: 17.9319

Surface and Volume Properties
Accessible surface: 541.353	Positive charged surface: 247.119	Negative charged surface: 294.234	Volume: 281.625
Hydrophobic surface: 341.494	Hydrophilic surface: 199.859

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00606261
CHEMBRIDGE-ZINC00310691