MMsINC Database Search


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MMsINC code: MMs02584673

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccc(cc1C)C

InChI:

InChI=1/C17H18ClNO2S2/c1-12-6-7-16(13(2)10-12)23(20,21)19-8-9-22-17(19)14-4-3-5-15(18)11-14/h3-7,10-11,17H,8-9H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7188 kcal/mol

Physical Properties
Molecular Weight: 367.921 g/mol	logS: -5.45647	SlogP: 4.48864	Reactive groups: 0

Topological Properties
Globularity: 0.188628	Sterimol/B1: 3.60176	Sterimol/B2: 4.66019	Sterimol/B3: 4.8935
Sterimol/B4: 7.00558	Sterimol/L: 12.8939

Surface and Volume Properties
Accessible surface: 506.1	Positive charged surface: 268.195	Negative charged surface: 237.905	Volume: 320.75
Hydrophobic surface: 413.354	Hydrophilic surface: 92.746

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

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.