MMsINC Database Search


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MMsINC code: MMs02154299

Type: Neutral
Formula: C₁₅H₁₃Cl₃N₂S

SMILES:

Clc1cc(Cl)c(Cl)cc1NC(=S)NCCc1ccccc1

InChI:

InChI=1/C15H13Cl3N2S/c16-11-8-13(18)14(9-12(11)17)20-15(21)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8161 kcal/mol

Physical Properties
Molecular Weight: 359.708 g/mol	logS: -6.67707	SlogP: 5.17587	Reactive groups: 0

Topological Properties
Globularity: 0.0504821	Sterimol/B1: 3.12434	Sterimol/B2: 4.05707	Sterimol/B3: 4.58504
Sterimol/B4: 5.65792	Sterimol/L: 18.0489

Surface and Volume Properties
Accessible surface: 581.844	Positive charged surface: 233.717	Negative charged surface: 348.127	Volume: 304.75
Hydrophobic surface: 497.78	Hydrophilic surface: 84.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.