MMsINC Database Search


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MMsINC code: MMs00196867

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S₂

SMILES:

Clc1ccccc1C1SCCN1S(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H16ClNO2S2/c1-12-6-8-13(9-7-12)22(19,20)18-10-11-21-16(18)14-4-2-3-5-15(14)17/h2-9,16H,10-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7436 kcal/mol

Physical Properties
Molecular Weight: 353.894 g/mol	logS: -5.296	SlogP: 4.18022	Reactive groups: 0

Topological Properties
Globularity: 0.130259	Sterimol/B1: 2.99	Sterimol/B2: 4.42147	Sterimol/B3: 4.53626
Sterimol/B4: 6.3813	Sterimol/L: 15.1637

Surface and Volume Properties
Accessible surface: 540.577	Positive charged surface: 271.189	Negative charged surface: 269.388	Volume: 310.5
Hydrophobic surface: 463.582	Hydrophilic surface: 76.995

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.