MMsINC Database Search


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MMsINC code: MMs02152232

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S₂

SMILES:

Clc1ccc(S(=O)(=O)c2csc(C(=O)N3CC(OC(C3)C)C)c2C)cc1

InChI:

InChI=1/C18H20ClNO4S2/c1-11-8-20(9-12(2)24-11)18(21)17-13(3)16(10-25-17)26(22,23)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.621 kcal/mol

Physical Properties
Molecular Weight: 413.946 g/mol	logS: -5.0369	SlogP: 3.79212	Reactive groups: 0

Topological Properties
Globularity: 0.257095	Sterimol/B1: 2.41891	Sterimol/B2: 3.54168	Sterimol/B3: 6.39022
Sterimol/B4: 7.50919	Sterimol/L: 13.245

Surface and Volume Properties
Accessible surface: 604.931	Positive charged surface: 290.665	Negative charged surface: 314.266	Volume: 354.5
Hydrophobic surface: 474.841	Hydrophilic surface: 130.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.