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MMsINC code: MMs02427246

Type: Neutral
Formula: C₁₇H₁₈Cl₂NS₂+

SMILES:

Clc1ccc(cc1)C1[NH2+]C(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/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6131 kcal/mol

Physical Properties
Molecular Weight: 371.376 g/mol	logS: -6.92273	SlogP: 4.8799	Reactive groups: 1

Topological Properties
Globularity: 0.175965	Sterimol/B1: 2.67351	Sterimol/B2: 4.41544	Sterimol/B3: 4.88037
Sterimol/B4: 7.15142	Sterimol/L: 16.2174

Surface and Volume Properties
Accessible surface: 591.624	Positive charged surface: 243.323	Negative charged surface: 348.301	Volume: 335.5
Hydrophobic surface: 488.608	Hydrophilic surface: 103.016

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

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

MMs02427247
NCID-ZINC05007948