MMsINC Database Search


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MMsINC code: MMs02231680

Type: Neutral
Formula: C₁₇H₁₆Cl₄N₂S

SMILES:

Clc1cc(ccc1Cl)CN1SN(CCC1)Cc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C17H16Cl4N2S/c18-14-4-2-12(8-16(14)20)10-22-6-1-7-23(24-22)11-13-3-5-15(19)17(21)9-13/h2-5,8-9H,1,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0622 kcal/mol

Physical Properties
Molecular Weight: 422.207 g/mol	logS: -6.95173	SlogP: 7.1041	Reactive groups: 0

Topological Properties
Globularity: 0.205094	Sterimol/B1: 2.98881	Sterimol/B2: 3.6267	Sterimol/B3: 5.78292
Sterimol/B4: 8.17315	Sterimol/L: 13.4734

Surface and Volume Properties
Accessible surface: 590.225	Positive charged surface: 279.865	Negative charged surface: 310.36	Volume: 350.875
Hydrophobic surface: 574.493	Hydrophilic surface: 15.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.