MMsINC Database Search


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MMsINC code: MMs01629250

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S₂

SMILES:

Clc1ccc(cc1)CSc1ncc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O2S2/c18-15-6-4-14(5-7-15)13-23-17-9-8-16(12-19-17)24(21,22)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6349 kcal/mol

Physical Properties
Molecular Weight: 382.936 g/mol	logS: -4.6293	SlogP: 4.4683	Reactive groups: 0

Topological Properties
Globularity: 0.051702	Sterimol/B1: 3.47106	Sterimol/B2: 3.94033	Sterimol/B3: 4.20994
Sterimol/B4: 4.57437	Sterimol/L: 20.1081

Surface and Volume Properties
Accessible surface: 622.488	Positive charged surface: 348.641	Negative charged surface: 273.847	Volume: 337.75
Hydrophobic surface: 523.14	Hydrophilic surface: 99.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.