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MMsINC code: MMs02427249

Type: Tautomer
Formula: C₁₇H₁₇Cl₂NS₂

SMILES:

Clc1ccc(cc1)C1NC(CC(S)(S)C1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H17Cl2NS2/c18-13-5-1-11(2-6-13)15-9-17(21,22)10-16(20-15)12-3-7-14(19)8-4-12/h1-8,15-16,20-22H,9-10H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.909 kcal/mol

Physical Properties
Molecular Weight: 370.368 g/mol	logS: -6.94712	SlogP: 5.9061	Reactive groups: 1

Topological Properties
Globularity: 0.187934	Sterimol/B1: 3.37537	Sterimol/B2: 4.89756	Sterimol/B3: 5.60996
Sterimol/B4: 5.71297	Sterimol/L: 15.1278

Surface and Volume Properties
Accessible surface: 544.723	Positive charged surface: 240.382	Negative charged surface: 304.341	Volume: 318.875
Hydrophobic surface: 469.336	Hydrophilic surface: 75.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02427248
NCID-ZINC05007950