MMsINC Database Search


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MMsINC code: MMs02224665

Type: Neutral
Formula: C₁₄H₇Cl₃N₂O₂S

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccc(N=C=S)cc2Cl)c1O

InChI:

InChI=1/C14H7Cl3N2O2S/c15-7-3-9(13(20)11(17)4-7)14(21)19-12-2-1-8(18-6-22)5-10(12)16/h1-5,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6908 kcal/mol

Physical Properties
Molecular Weight: 373.647 g/mol	logS: -6.37938	SlogP: 5.339	Reactive groups: 1

Topological Properties
Globularity: 0.0147574	Sterimol/B1: 2.097	Sterimol/B2: 2.69539	Sterimol/B3: 3.40056
Sterimol/B4: 6.70023	Sterimol/L: 17.5412

Surface and Volume Properties
Accessible surface: 552.651	Positive charged surface: 170.286	Negative charged surface: 382.364	Volume: 288.375
Hydrophobic surface: 377.258	Hydrophilic surface: 175.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.