MMsINC Database Search


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MMsINC code: MMs03380905

Type: Neutral
Formula: C₁₄H₂₀ClNO₂S

SMILES:

ClCCNS(=O)(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C14H20ClNO2S/c15-10-11-16-19(17,18)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4305 kcal/mol

Physical Properties
Molecular Weight: 301.838 g/mol	logS: -4.93612	SlogP: 3.2514	Reactive groups: 1

Topological Properties
Globularity: 0.0809561	Sterimol/B1: 2.36376	Sterimol/B2: 3.19968	Sterimol/B3: 4.82515
Sterimol/B4: 6.92496	Sterimol/L: 15.2458

Surface and Volume Properties
Accessible surface: 523.989	Positive charged surface: 309.498	Negative charged surface: 214.491	Volume: 277.75
Hydrophobic surface: 368.822	Hydrophilic surface: 155.167

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

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Ions/Tautomers related molecules: no related molecules available.